| 
                    1
                 | 
                                    
                                                     | 
                
                 | 
                """  | 
            
            
                                                        
            
                                    
            
            
                | 
                    2
                 | 
                                    
                                                     | 
                
                 | 
                Runner.  | 
            
            
                                                        
            
                                    
            
            
                | 
                    3
                 | 
                                    
                                                     | 
                
                 | 
                """  | 
            
            
                                                        
            
                                    
            
            
                | 
                    4
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    5
                 | 
                                    
                                                     | 
                
                 | 
                from __future__ import annotations  | 
            
            
                                                        
            
                                    
            
            
                | 
                    6
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    7
                 | 
                                    
                                                     | 
                
                 | 
                import typing  | 
            
            
                                                        
            
                                    
            
            
                | 
                    8
                 | 
                                    
                                                     | 
                
                 | 
                from pathlib import Path  | 
            
            
                                                        
            
                                    
            
            
                | 
                    9
                 | 
                                    
                                                     | 
                
                 | 
                from typing import Optional, Type, Union  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    10
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    11
                 | 
                                    
                                                     | 
                
                 | 
                import typer  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    12
                 | 
                                    
                                                     | 
                
                 | 
                from pocketutils.core.dot_dict import NestedDotDict  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    13
                 | 
                                    
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                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    14
                 | 
                                    
                                                     | 
                
                 | 
                from mandos import MandosLogging  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    15
                 | 
                                    
                                                     | 
                
                 | 
                from mandos.entries import EntryMeta  | 
            
            
                                                        
            
                                    
            
            
                | 
                    16
                 | 
                                    
                                                     | 
                
                 | 
                from mandos.entries.api_singletons import Apis  | 
            
            
                                                        
            
                                    
            
            
                | 
                    17
                 | 
                                    
                                                     | 
                
                 | 
                from mandos.entries.entries import Entries, Entry  | 
            
            
                                                        
            
                                    
            
            
                | 
                    18
                 | 
                                    
                                                     | 
                
                 | 
                from mandos.model import InjectionError, ReflectionUtils  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    19
                 | 
                                    
                                                     | 
                
                 | 
                from mandos.model.settings import MANDOS_SETTINGS  | 
            
            
                                                        
            
                                    
            
            
                | 
                    20
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    21
                 | 
                                    
                                                     | 
                
                 | 
                cli = typer.Typer()  | 
            
            
                                                        
            
                                    
            
            
                | 
                    22
                 | 
                                    
                                                     | 
                
                 | 
                Apis.set_default()  | 
            
            
                                                        
            
                                    
            
            
                | 
                    23
                 | 
                                    
                                                     | 
                
                 | 
                Chembl, Pubchem = Apis.Chembl, Apis.Pubchem  | 
            
            
                                                        
            
                                    
            
            
                | 
                    24
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    25
                 | 
                                    
                                                     | 
                
                 | 
                EntriesByCmd: typing.Dict[str, Type[Entry]] = {e.cmd(): e for e in Entries} | 
            
            
                                                        
            
                                    
            
            
                | 
                    26
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    27
                 | 
                                    
                                                     | 
                
                 | 
                # these are only permitted in 'meta', not individual searches  | 
            
            
                                                        
            
                                    
            
            
                | 
                    28
                 | 
                                    
                                                     | 
                
                 | 
                meta_keys = {"verbose", "quiet", "check", "log", "to"} | 
            
            
                                                        
            
                                    
            
            
                | 
                    29
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    30
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    31
                 | 
                                    
                                                     | 
                
                 | 
                class MultiSearch:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    32
                 | 
                                    
                                                     | 
                
                 | 
                    """  | 
            
            
                                                        
            
                                    
            
            
                | 
                    33
                 | 
                                    
                                                     | 
                
                 | 
                    Ugh.  | 
            
            
                                                        
            
                                    
            
            
                | 
                    34
                 | 
                                    
                                                     | 
                
                 | 
                    """  | 
            
            
                                                        
            
                                    
            
            
                | 
                    35
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    36
                 | 
                                    
                                                     | 
                
                 | 
                    # ------------------------  | 
            
            
                                                        
            
                                    
            
            
                | 
                    37
                 | 
                                    
                                                     | 
                
                 | 
                    # TODO: This code is nightmarishly complex.  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    38
                 | 
                                    
                                                     | 
                
                 | 
                    # ------------------------  | 
            
            
                                                        
            
                                    
            
            
                | 
                    39
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    40
                 | 
                                    
                                                     | 
                
                 | 
                    def __init__(self, path: Path, config: str):  | 
            
            
                                                        
            
                                    
            
            
                | 
                    41
                 | 
                                    
                                                     | 
                
                 | 
                        self.path = path  | 
            
            
                                                        
            
                                    
            
            
                | 
                    42
                 | 
                                    
                                                     | 
                
                 | 
                        toml = NestedDotDict.read_toml(config)  | 
            
            
                                                        
            
                                    
            
            
                | 
                    43
                 | 
                                    
                                                     | 
                
                 | 
                        self.toml_searches = toml.get_as("search", list, []) | 
            
            
                                                        
            
                                    
            
            
                | 
                    44
                 | 
                                    
                                                     | 
                
                 | 
                        # 'meta' allows us to set defaults  | 
            
            
                                                        
            
                                    
            
            
                | 
                    45
                 | 
                                    
                                                     | 
                
                 | 
                        # for now, I'm only allowing true "metadata" keys  | 
            
            
                                                        
            
                                    
            
            
                | 
                    46
                 | 
                                    
                                                     | 
                
                 | 
                        self.meta = toml.sub("meta") | 
            
            
                                                        
            
                                    
            
            
                | 
                    47
                 | 
                                    
                                                     | 
                
                 | 
                        # TODO: allow specifying a directory, not just format (suffix)  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    48
                 | 
                                    
                                                     | 
                
                 | 
                        self.format = self.meta.get_as("to", str, MANDOS_SETTINGS.default_table_suffix) | 
            
            
                                                        
            
                                    
            
            
                | 
                    49
                 | 
                                    
                                                     | 
                
                 | 
                        if not self.format.startswith("."): | 
            
            
                                                        
            
                                    
            
            
                | 
                    50
                 | 
                                    
                                                     | 
                
                 | 
                            raise ValueError(  | 
            
            
                                                        
            
                                    
            
            
                | 
                    51
                 | 
                                    
                                                     | 
                
                 | 
                                f"Value to='{self.format}' does not start with '.'. Only a filename extension is permitted." | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    52
                 | 
                                    
                                                     | 
                
                 | 
                            )  | 
            
            
                                                        
            
                                    
            
            
                | 
                    53
                 | 
                                    
                                                     | 
                
                 | 
                        for key, value in self.meta.items():  | 
            
            
                                                        
            
                                    
            
            
                | 
                    54
                 | 
                                    
                                                     | 
                
                 | 
                            if key not in meta_keys:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    55
                 | 
                                    
                                                     | 
                
                 | 
                                raise ValueError(  | 
            
            
                                                        
            
                                    
            
            
                | 
                    56
                 | 
                                    
                                                     | 
                
                 | 
                                    f"Found {key}={value} in 'meta' of TOML. Only {', '.join(meta_keys)} are supported." | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    57
                 | 
                                    
                                                     | 
                
                 | 
                                )  | 
            
            
                                                        
            
                                    
            
            
                | 
                    58
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    59
                 | 
                                    
                                                     | 
                
                 | 
                    def search(self) -> None:  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    60
                 | 
                                    
                                                     | 
                
                 | 
                        cmds = self._build_commands()  | 
            
            
                                                        
            
                                    
            
            
                | 
                    61
                 | 
                                    
                                                     | 
                
                 | 
                        # this is terrible  | 
            
            
                                                        
            
                                    
            
            
                | 
                    62
                 | 
                                    
                                                     | 
                
                 | 
                        EntryMeta.set_logging(  | 
            
            
                                                        
            
                                    
            
            
                | 
                    63
                 | 
                                    
                                                     | 
                
                 | 
                            quiet=self.meta.get("quiet", False), | 
            
            
                                                        
            
                                    
            
            
                | 
                    64
                 | 
                                    
                                                     | 
                
                 | 
                            verbose=self.meta.get("verbose", False), | 
            
            
                                                        
            
                                    
            
            
                | 
                    65
                 | 
                                    
                                                     | 
                
                 | 
                            log=self.meta.get("log", None), | 
            
            
                                                        
            
                                    
            
            
                | 
                    66
                 | 
                                    
                                                     | 
                
                 | 
                        )  | 
            
            
                                                        
            
                                    
            
            
                | 
                    67
                 | 
                                    
                                                     | 
                
                 | 
                        for key, (ent, params) in cmds.items():  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    68
                 | 
                                    
                                                     | 
                
                 | 
                            ent.run(self.path, **{**params, **dict(no_setup=True, check=False)}) | 
            
            
                                                        
            
                                    
            
            
                | 
                    69
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    70
                 | 
                                    
                                                     | 
                
                 | 
                    def _build_commands(  | 
            
            
                                                        
            
                                    
            
            
                | 
                    71
                 | 
                                    
                                                     | 
                
                 | 
                        self,  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    72
                 | 
                                    
                                                     | 
                
                 | 
                    ) -> typing.Dict[str, typing.Tuple[Type[Entry], typing.Mapping[str, Union[int, str, float]]]]:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    73
                 | 
                                    
                                                     | 
                
                 | 
                        commands: typing.Dict[  | 
            
            
                                                        
            
                                    
            
            
                | 
                    74
                 | 
                                    
                                                     | 
                
                 | 
                            str, typing.Tuple[Type[Entry], typing.Mapping[str, Union[int, str, float]]]  | 
            
            
                                                        
            
                                    
            
            
                | 
                    75
                 | 
                                    
                                                     | 
                
                 | 
                        ] = {} | 
            
            
                                                        
            
                                    
            
            
                | 
                    76
                 | 
                                    
                                                     | 
                
                 | 
                        # build up the lit of Entry classes first, and run ``test`` on each one  | 
            
            
                                                        
            
                                    
            
            
                | 
                    77
                 | 
                                    
                                                     | 
                
                 | 
                        # that's to check that the parameters are correct before running anything  | 
            
            
                                                        
            
                                    
            
            
                | 
                    78
                 | 
                                    
                                                     | 
                
                 | 
                        for e in self.toml_searches:  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    79
                 | 
                                    
                                                     | 
                
                 | 
                            e = NestedDotDict(e)  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    80
                 | 
                                    
                                                     | 
                
                 | 
                            cmd = e.req_as("source", str) | 
            
            
                                                        
            
                                    
            
            
                | 
                    81
                 | 
                                    
                                                     | 
                
                 | 
                            key = e.get_as("key", str, cmd) | 
            
            
                                                        
            
                                    
            
            
                | 
                    82
                 | 
                                    
                                                     | 
                
                 | 
                            try:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    83
                 | 
                                    
                                                     | 
                
                 | 
                                cmd = EntriesByCmd[cmd]  | 
            
            
                                                        
            
                                    
            
            
                | 
                    84
                 | 
                                    
                                                     | 
                
                 | 
                            except KeyError:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    85
                 | 
                                    
                                                     | 
                
                 | 
                                raise InjectionError(f"Search command {cmd} (key {key}) does not exist") | 
            
            
                                                        
            
                                    
            
            
                | 
                    86
                 | 
                                    
                                                     | 
                
                 | 
                            # use defaults  | 
            
            
                                                        
            
                                    
            
            
                | 
                    87
                 | 
                                    
                                                     | 
                
                 | 
                            params = dict(self.meta)  | 
            
            
                                                        
            
                                    
            
            
                | 
                    88
                 | 
                                    
                                                     | 
                
                 | 
                            # they shouldn't pass any of these args  | 
            
            
                                                        
            
                                    
            
            
                | 
                    89
                 | 
                                    
                                                     | 
                
                 | 
                            if "path" in e:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    90
                 | 
                                    
                                                     | 
                
                 | 
                                raise ValueError(f"Cannot set 'path' in [[search]]")  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    91
                 | 
                                    
                                                     | 
                
                 | 
                            for bad in {*meta_keys, "no_setup"}: | 
            
            
                                                        
            
                                    
            
            
                | 
                    92
                 | 
                                    
                                                     | 
                
                 | 
                                if bad in e:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    93
                 | 
                                    
                                                     | 
                
                 | 
                                    raise ValueError(f"Cannot set '{bad}' in [[search]]; set in meta") | 
            
            
                                                        
            
                                    
            
            
                | 
                    94
                 | 
                                    
                                                     | 
                
                 | 
                            # update the defaults from 'meta' (e.g. 'verbose')  | 
            
            
                                                        
            
                                    
            
            
                | 
                    95
                 | 
                                    
                                                     | 
                
                 | 
                            # skip the source -- it's the command name  | 
            
            
                                                        
            
                                    
            
            
                | 
                    96
                 | 
                                    
                                                     | 
                
                 | 
                            # stupidly, we need to explicitly add the defaults from the OptionInfo instances  | 
            
            
                                                        
            
                                    
            
            
                | 
                    97
                 | 
                                    
                                                     | 
                
                 | 
                            params.update(cmd.default_param_values().items())  | 
            
            
                                                        
            
                                    
            
            
                | 
                    98
                 | 
                                    
                                                     | 
                
                 | 
                            # do this after: the defaults had path, key, and to  | 
            
            
                                                        
            
                                    
            
            
                | 
                    99
                 | 
                                    
                                                     | 
                
                 | 
                            # params["path"] = self.path  | 
            
            
                                                        
            
                                    
            
            
                | 
                    100
                 | 
                                    
                                                     | 
                
                 | 
                            params["key"] = key  | 
            
            
                                                        
            
                                    
            
            
                | 
                    101
                 | 
                                    
                                                     | 
                
                 | 
                            params["to"] = self.format  | 
            
            
                                                        
            
                                    
            
            
                | 
                    102
                 | 
                                    
                                                     | 
                
                 | 
                            params.update({k: v for k, v in e.items() if k != "source"}) | 
            
            
                                                        
            
                                    
            
            
                | 
                    103
                 | 
                                    
                                                     | 
                
                 | 
                            del params["check"]  | 
            
            
                                                        
            
                                    
            
            
                | 
                    104
                 | 
                                    
                                                     | 
                
                 | 
                            cmd.test(self.path, **{**params, **dict(quiet=True)}) | 
            
            
                                                        
            
                                    
            
            
                | 
                    105
                 | 
                                    
                                                     | 
                
                 | 
                            if key in commands:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    106
                 | 
                                    
                                                     | 
                
                 | 
                                raise ValueError(f"Repeated search key '{key}'") | 
            
            
                                                        
            
                                    
            
            
                | 
                    107
                 | 
                                    
                                                     | 
                
                 | 
                            commands[key] = (cmd, params)  | 
            
            
                                                        
            
                                    
            
            
                | 
                    108
                 | 
                                    
                                                     | 
                
                 | 
                        if self.meta.get("check", False): | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    109
                 | 
                                    
                                                     | 
                
                 | 
                            # we already ran check on all of them  | 
            
            
                                                        
            
                                    
            
            
                | 
                    110
                 | 
                                    
                                                     | 
                
                 | 
                            return {} | 
            
            
                                                        
            
                                    
            
            
                | 
                    111
                 | 
                                    
                                                     | 
                
                 | 
                        else:  | 
            
            
                                                        
            
                                    
            
            
                | 
                    112
                 | 
                                    
                                                     | 
                
                 | 
                            return commands  | 
            
            
                                                        
            
                                    
            
            
                | 
                    113
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    114
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                        
            
                                    
            
            
                | 
                    115
                 | 
                                    
                                                     | 
                
                 | 
                __all__ = ["MultiSearch"]  | 
            
            
                                                        
            
                                    
            
            
                | 
                    116
                 | 
                                    
                                                     | 
                
                 | 
                 |