| 1 |  |  | from __future__ import annotations | 
                            
                    |  |  |  | 
                                                                                        
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                | 2 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 3 |  |  | import dataclasses | 
            
                                                                                                            
                            
            
                                    
            
            
                | 4 |  |  | import os | 
            
                                                                                                            
                            
            
                                    
            
            
                | 5 |  |  | from dataclasses import dataclass | 
            
                                                                                                            
                            
            
                                    
            
            
                | 6 |  |  | from pathlib import Path | 
            
                                                                                                            
                            
            
                                    
            
            
                | 7 |  |  | from typing import AbstractSet, Any, Collection, Mapping, Optional, Type, TypeVar, Union | 
            
                                                                                                            
                            
            
                                    
            
            
                | 8 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 9 |  |  | from pocketutils.core.dot_dict import NestedDotDict | 
                            
                    |  |  |  | 
                                                                                        
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                | 10 |  |  | from pocketutils.core.exceptions import ConfigError, DirDoesNotExistError, XValueError | 
                            
                    |  |  |  | 
                                                                                        
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                | 11 |  |  | from pocketutils.core.query_utils import QueryExecutor | 
                            
                    |  |  |  | 
                                                                                        
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                | 12 |  |  | from pocketutils.tools.common_tools import CommonTools | 
                            
                    |  |  |  | 
                                                                                        
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                | 13 |  |  | from pocketutils.tools.sys_tools import SystemTools | 
                            
                    |  |  |  | 
                                                                                        
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                | 14 |  |  | from suretime import Suretime | 
                            
                    |  |  |  | 
                                                                                        
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                | 15 |  |  | from typeddfs import FileFormat, FrozeDict | 
                            
                    |  |  |  | 
                                                                                        
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                | 16 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 17 |  |  | from mandos.model.utils.globals import Globals | 
            
                                                                                                            
                            
            
                                    
            
            
                | 18 |  |  | from mandos.model.utils.setup import LOG_SETUP, MandosResources, logger | 
            
                                                                                                            
                            
            
                                    
            
            
                | 19 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 20 |  |  | defaults: Mapping[str, Any] = FrozeDict(MandosResources.json_dict("default_settings.json")) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 21 |  |  | max_coeff = 1.1 | 
                            
                    |  |  |  | 
                                                                                        
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                | 22 |  |  | T = TypeVar("T") | 
                            
                    |  |  |  | 
                                                                                        
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                | 23 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 24 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 25 |  |  | @dataclass(frozen=True, repr=True) | 
                            
                    |  |  |  | 
                                                                                        
                                                                                            
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                | 26 |  |  | class Settings: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 27 |  |  |     """ """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 28 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 29 |  |  |     is_testing: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 30 |  |  |     ntp_continent: str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 31 |  |  |     table_suffix: str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 32 |  |  |     log_suffix: str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 33 |  |  |     cache_path: Path | 
            
                                                                                                            
                            
            
                                    
            
            
                | 34 |  |  |     cache_gzip: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 35 |  |  |     save_every: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 36 |  |  |     sanitize_paths: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 37 |  |  |     chembl_expire_sec: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 38 |  |  |     chembl_n_tries: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 39 |  |  |     chembl_timeout_sec: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 40 |  |  |     chembl_backoff_factor: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 41 |  |  |     chembl_query_delay_min: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 42 |  |  |     chembl_query_delay_max: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 43 |  |  |     chembl_fast_save: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 44 |  |  |     pubchem_expire_sec: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 45 |  |  |     pubchem_n_tries: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 46 |  |  |     pubchem_timeout_sec: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 47 |  |  |     pubchem_backoff_factor: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 48 |  |  |     pubchem_query_delay_min: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 49 |  |  |     pubchem_query_delay_max: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 50 |  |  |     hmdb_expire_sec: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 51 |  |  |     hmdb_timeout_sec: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 52 |  |  |     hmdb_backoff_factor: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 53 |  |  |     hmdb_query_delay_min: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 54 |  |  |     hmdb_query_delay_max: float | 
            
                                                                                                            
                            
            
                                    
            
            
                | 55 |  |  |     taxon_expire_sec: int | 
            
                                                                                                            
                            
            
                                    
            
            
                | 56 |  |  |     archive_filename_suffix: str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 57 |  |  |     selenium_driver: str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 58 |  |  |     selenium_driver_path: Optional[Path] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 59 |  |  |     log_signals: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 60 |  |  |     log_exit: bool | 
            
                                                                                                            
                            
            
                                    
            
            
                | 61 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 62 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 63 |  |  |     def as_dict(self) -> Mapping[str, Any]: | 
                            
                    |  |  |  | 
                                                                                        
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                | 64 |  |  |         return dataclasses.asdict(self) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 65 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 66 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 67 |  |  |     def all_cache_paths(self) -> AbstractSet[Path]: | 
                            
                    |  |  |  | 
                                                                                        
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                | 68 |  |  |         return { | 
            
                                                                                                            
                            
            
                                    
            
            
                | 69 |  |  |             self.chembl_cache_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 70 |  |  |             self.pubchem_cache_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 71 |  |  |             self.g2p_cache_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 72 |  |  |             self.hmdb_cache_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 73 |  |  |             self.taxonomy_cache_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 74 |  |  |         } | 
            
                                                                                                            
                            
            
                                    
            
            
                | 75 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 76 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 77 |  |  |     def driver_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 78 |  |  |         return self.cache_path / "driver" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 79 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 80 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 81 |  |  |     def chembl_cache_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 82 |  |  |         return self.cache_path / "chembl" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 83 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 84 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 85 |  |  |     def chembl_scrape_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 86 |  |  |         return self.chembl_cache_path / "scrape" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 87 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 88 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 89 |  |  |     def pubchem_cache_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 90 |  |  |         return self.cache_path / "pubchem" | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 91 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 92 |  |  |     @property | 
            
                                                                        
                            
            
                                    
            
            
                | 93 |  |  |     def g2p_cache_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 94 |  |  |         return self.cache_path / "g2p" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 95 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 96 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 97 |  |  |     def hmdb_cache_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 98 |  |  |         return self.cache_path / "hmdb" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 99 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 100 |  |  |     @property | 
            
                                                                                                            
                            
            
                                    
            
            
                | 101 |  |  |     def taxonomy_cache_path(self) -> Path: | 
                            
                    |  |  |  | 
                                                                                        
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                | 102 |  |  |         return self.cache_path / "taxonomy" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 103 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 104 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 105 |  |  |     def from_file(cls, path: Path) -> Settings: | 
                            
                    |  |  |  | 
                                                                                        
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                | 106 |  |  |         return cls.load(NestedDotDict.read_toml(path)) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 107 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 108 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 109 |  |  |     def empty(cls) -> Settings: | 
                            
                    |  |  |  | 
                                                                                        
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                | 110 |  |  |         return cls.load(NestedDotDict({})) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 111 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 112 |  |  |     def __post_init__(self): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 113 |  |  |         # check these things | 
            
                                                                                                            
                            
            
                                    
            
            
                | 114 |  |  |         FileFormat.from_suffix(self.table_suffix) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 115 |  |  |         FileFormat.from_suffix(self.archive_filename_suffix) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 116 |  |  |         LOG_SETUP.guess_file_sink_info(self.log_suffix) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 117 |  |  |         for k, v in self.as_dict.items(): | 
                            
                    |  |  |  | 
                                                                                        
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                | 118 |  |  |             # this happens to work for now -- we have none that can be < 0 | 
            
                                                                                                            
                            
            
                                    
            
            
                | 119 |  |  |             if isinstance(v, (int, float)) and v < 0: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 120 |  |  |                 raise XValueError(f"{k} = {v} < 0") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 121 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 122 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 123 |  |  |     def load(cls, data: NestedDotDict) -> Settings: | 
                            
                    |  |  |  | 
                                                                                        
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                | 124 |  |  |         extra_default_keys = dict(defaults) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 125 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 126 |  |  |         def get(s: str, t: Type[T]) -> T: | 
                            
                    |  |  |  | 
                                                                                        
                                                                                            
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                | 127 |  |  |             if s in extra_default_keys:  # could be accessed more than once | 
            
                                                                                                            
                            
            
                                    
            
            
                | 128 |  |  |                 del extra_default_keys[s] | 
            
                                                                                                            
                            
            
                                    
            
            
                | 129 |  |  |             try: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 130 |  |  |                 return data.get_as(s, t, defaults[s]) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 131 |  |  |             except TypeError: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 132 |  |  |                 raise ConfigError(f"Key {s}={data.get(s), defaults[s]} is not of type {t}") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 133 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 134 |  |  |         _continent = Suretime.Types.NtpContinents.of | 
            
                                                                                                            
                            
            
                                    
            
            
                | 135 |  |  |         _selenium_path = get("query.selenium_driver_path", Path) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 136 |  |  |         if _selenium_path is not None: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 137 |  |  |             _selenium_path = _selenium_path.expanduser() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 138 |  |  |         chembl_delay = get("query.chembl.delay_sec", float) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 139 |  |  |         pubchem_delay = get("query.pubchem.delay_sec", float) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 140 |  |  |         hmdb_delay = get("query.hmdb.delay_sec", float) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 141 |  |  |         data = cls( | 
            
                                                                                                            
                            
            
                                    
            
            
                | 142 |  |  |             is_testing=get("is_testing", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 143 |  |  |             ntp_continent=get("search.ntp_continent_code", _continent), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 144 |  |  |             table_suffix=get("search.default_table_suffix", str), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 145 |  |  |             log_suffix=get("search.default_log_suffix", str), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 146 |  |  |             save_every=get("search.save_every", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 147 |  |  |             sanitize_paths=get("search.sanitize_paths", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 148 |  |  |             cache_path=Path(get("cache.path", str)).expanduser(), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 149 |  |  |             chembl_expire_sec=get("cache.chembl.expire_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 150 |  |  |             pubchem_expire_sec=get("cache.pubchem.expire_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 151 |  |  |             taxon_expire_sec=get("cache.taxa.expire_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 152 |  |  |             cache_gzip=get("cache.gzip", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 153 |  |  |             archive_filename_suffix=get("cache.archive_filename_suffix", str), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 154 |  |  |             chembl_n_tries=get("query.chembl.n_tries", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 155 |  |  |             chembl_fast_save=get("query.chembl.fast_save", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 156 |  |  |             chembl_timeout_sec=get("query.chembl.timeout_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 157 |  |  |             chembl_backoff_factor=get("query.chembl.backoff_factor", float), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 158 |  |  |             chembl_query_delay_min=chembl_delay, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 159 |  |  |             chembl_query_delay_max=chembl_delay * max_coeff, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 160 |  |  |             pubchem_timeout_sec=get("query.pubchem.timeout_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 161 |  |  |             hmdb_expire_sec=get("cache.hmdb.expire_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 162 |  |  |             pubchem_backoff_factor=get("query.pubchem.backoff_factor", float), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 163 |  |  |             pubchem_query_delay_min=get("query.pubchem.delay_sec", float), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 164 |  |  |             pubchem_query_delay_max=pubchem_delay * max_coeff, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 165 |  |  |             pubchem_n_tries=get("query.pubchem.n_tries", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 166 |  |  |             hmdb_timeout_sec=get("query.hmdb.timeout_sec", int), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 167 |  |  |             hmdb_backoff_factor=get("query.hmdb.backoff_factor", float), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 168 |  |  |             hmdb_query_delay_min=hmdb_delay, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 169 |  |  |             hmdb_query_delay_max=hmdb_delay * max_coeff, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 170 |  |  |             selenium_driver=get("query.selenium_driver", str).title(), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 171 |  |  |             selenium_driver_path=_selenium_path, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 172 |  |  |             log_signals=get("cli.log_signals", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 173 |  |  |             log_exit=get("cli.log_exit", bool), | 
            
                                                                                                            
                            
            
                                    
            
            
                | 174 |  |  |         ) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 175 |  |  |         # we got all the required fields | 
            
                                                                                                            
                            
            
                                    
            
            
                | 176 |  |  |         # make sure we don't have extra keys in defaults | 
            
                                                                                                            
                            
            
                                    
            
            
                | 177 |  |  |         if len(extra_default_keys) > 0: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 178 |  |  |             raise AssertionError( | 
            
                                                                                                            
                            
            
                                    
            
            
                | 179 |  |  |                 f"There are {len(extra_default_keys)} extra defaults" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 180 |  |  |                 + f"in {defaults}: {extra_default_keys}" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 181 |  |  |             ) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 182 |  |  |         return data | 
            
                                                                                                            
                            
            
                                    
            
            
                | 183 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 184 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 185 |  |  |     def defaults(cls) -> Mapping[str, Any]: | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 186 |  |  |         return defaults | 
            
                                                                                                            
                            
            
                                    
            
            
                | 187 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 188 |  |  |     def configure(self): | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 189 |  |  |         """ """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 190 |  |  |         if self.log_exit: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 191 |  |  |             SystemTools.trace_exit(CommonTools.make_writer(logger.trace)) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 192 |  |  |         if self.log_signals: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 193 |  |  |             SystemTools.trace_signals(CommonTools.make_writer(logger.trace)) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 194 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 195 |  |  |     def configure_chembl(self): | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 196 |  |  |         from chembl_webresource_client.settings import Settings as ChemblSettings | 
                            
                    |  |  |  | 
                                                                                        
                                                                                            
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 197 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 198 |  |  |         if not Globals.disable_chembl: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 199 |  |  |             instance = ChemblSettings.Instance() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 200 |  |  |             instance.CACHING = True | 
            
                                                                                                            
                            
            
                                    
            
            
                | 201 |  |  |             instance.CACHE_NAME = str(self.chembl_cache_path.resolve() / "chembl.sqlite") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 202 |  |  |             logger.debug(f"ChEMBL cache is at {instance.CACHE_NAME}") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 203 |  |  |             instance.TOTAL_RETRIES = self.chembl_n_tries | 
            
                                                                                                            
                            
            
                                    
            
            
                | 204 |  |  |             instance.FAST_SAVE = self.chembl_fast_save | 
            
                                                                                                            
                            
            
                                    
            
            
                | 205 |  |  |             instance.TIMEOUT = self.chembl_timeout_sec | 
            
                                                                                                            
                            
            
                                    
            
            
                | 206 |  |  |             instance.BACKOFF_FACTOR = self.chembl_backoff_factor | 
            
                                                                                                            
                            
            
                                    
            
            
                | 207 |  |  |             instance.CACHE_EXPIRE = self.chembl_expire_sec | 
            
                                                                                                            
                            
            
                                    
            
            
                | 208 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 209 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 210 |  |  |     def set_path_for_selenium(cls) -> None: | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 211 |  |  |         cls.add_to_path([SETTINGS.driver_path, MandosResources.dir(), Globals.where_am_i_installed]) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 212 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 213 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 214 |  |  |     def add_to_path(cls, paths: Collection[Union[None, str, Path]]) -> None: | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 215 |  |  |         paths = {Path(p) for p in paths if p is not None} | 
            
                                                                                                            
                            
            
                                    
            
            
                | 216 |  |  |         for path in paths: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 217 |  |  |             if path.exists() and not path.is_dir() and not path.is_mount(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 218 |  |  |                 raise DirDoesNotExistError(f"Path {path} is not a directory or mount") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 219 |  |  |         paths = os.pathsep.join({str(p) for p in paths}) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 220 |  |  |         if len(paths) > 0: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 221 |  |  |             os.environ["PATH"] += os.pathsep + paths | 
            
                                                                                                            
                            
            
                                    
            
            
                | 222 |  |  |         logger.debug(f"Added to PATH: {paths}") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 223 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 224 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 225 |  |  | if Globals.settings_path.exists(): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 226 |  |  |     SETTINGS = Settings.from_file(Globals.settings_path) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 227 |  |  |     logger.success(f"Read settings at {Globals.settings_path}") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 228 |  |  | else: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 229 |  |  |     SETTINGS = Settings.empty() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 230 |  |  |     logger.success(f"Using defaults (no file at {Globals.settings_path})") | 
            
                                                                                                            
                            
            
                                    
            
            
                | 231 |  |  | SETTINGS.configure() | 
            
                                                                                                            
                            
            
                                    
            
            
                | 232 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 233 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 234 |  |  | class QueryExecutors: | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 235 |  |  |     chembl = QueryExecutor(SETTINGS.chembl_query_delay_min, SETTINGS.chembl_query_delay_max) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 236 |  |  |     pubchem = QueryExecutor(SETTINGS.pubchem_query_delay_min, SETTINGS.pubchem_query_delay_max) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 237 |  |  |     hmdb = QueryExecutor(SETTINGS.hmdb_query_delay_min, SETTINGS.hmdb_query_delay_max) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 238 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 239 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 240 |  |  | QUERY_EXECUTORS = QueryExecutors | 
                            
                    |  |  |  | 
                                                                                        
                                                                                     | 
            
                                                                                                            
                            
            
                                    
            
            
                | 241 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 242 |  |  |  | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 243 |  |  | __all__ = ["SETTINGS", "QUERY_EXECUTORS"] | 
            
                                                        
            
                                    
            
            
                | 244 |  |  |  |