Total Complexity | 60 |
Total Lines | 1058 |
Duplicated Lines | 8.88 % |
Changes | 0 |
Duplicate code is one of the most pungent code smells. A rule that is often used is to re-structure code once it is duplicated in three or more places.
Common duplication problems, and corresponding solutions are:
Complex classes like mandos.entries.entries often do a lot of different things. To break such a class down, we need to identify a cohesive component within that class. A common approach to find such a component is to look for fields/methods that share the same prefixes, or suffixes.
Once you have determined the fields that belong together, you can apply the Extract Class refactoring. If the component makes sense as a sub-class, Extract Subclass is also a candidate, and is often faster.
1 | """ |
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2 | Run searches and write files. |
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3 | """ |
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4 | |||
5 | from __future__ import annotations |
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6 | |||
7 | import abc |
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8 | from pathlib import Path |
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9 | from typing import TypeVar, Generic, Union, Mapping, Set, Sequence, Type, Optional |
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10 | |||
11 | import typer |
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12 | from typer.models import OptionInfo |
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13 | |||
14 | from mandos.entries import EntryMeta |
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15 | from mandos.entries.args import EntryArgs |
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16 | from mandos.model import ReflectionUtils, InjectionError |
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17 | from mandos.model.chembl_api import ChemblApi |
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18 | from mandos.model.chembl_support import DataValidityComment |
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19 | from mandos.model.chembl_support.chembl_targets import TargetType |
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20 | from mandos.model.pubchem_support.pubchem_models import ( |
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21 | ClinicalTrialsGovUtils, |
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22 | CoOccurrenceType, |
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23 | DrugbankTargetType, |
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24 | ) |
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25 | from mandos.model.searches import Search |
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26 | from mandos.model.settings import MANDOS_SETTINGS |
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27 | from mandos.model.taxonomy import Taxonomy |
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28 | from mandos.model.taxonomy_caches import TaxonomyFactories |
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29 | from mandos.entries.api_singletons import Apis |
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30 | from mandos.search.pubchem.acute_effects_search import AcuteEffectSearch, Ld50Search |
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31 | from mandos.search.pubchem.bioactivity_search import BioactivitySearch |
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32 | from mandos.search.pubchem.computed_property_search import ComputedPropertySearch |
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33 | from mandos.search.pubchem.dgidb_search import DgiSearch |
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34 | from mandos.search.pubchem.ctd_gene_search import CtdGeneSearch |
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35 | from mandos.entries.searcher import Searcher |
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36 | from mandos.search.pubchem.drugbank_ddi_search import DrugbankDdiSearch |
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37 | from mandos.search.pubchem.drugbank_interaction_search import ( |
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38 | DrugbankTargetSearch, |
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39 | DrugbankGeneralFunctionSearch, |
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40 | ) |
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41 | |||
42 | from mandos import logger |
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43 | from mandos.search.chembl.binding_search import BindingSearch |
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44 | from mandos.search.chembl.atc_search import AtcSearch |
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45 | from mandos.search.chembl.go_search import GoType, GoSearch |
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46 | from mandos.search.chembl.indication_search import IndicationSearch |
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47 | from mandos.search.chembl.mechanism_search import MechanismSearch |
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48 | from mandos.search.pubchem.cooccurrence_search import ( |
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49 | GeneCoOccurrenceSearch, |
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50 | ChemicalCoOccurrenceSearch, |
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51 | CoOccurrenceSearch, |
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52 | DiseaseCoOccurrenceSearch, |
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53 | ) |
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54 | from mandos.search.pubchem.disease_search import DiseaseSearch |
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55 | |||
56 | S = TypeVar("S", bound=Search, covariant=True) |
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57 | U = TypeVar("U", covariant=True, bound=CoOccurrenceSearch) |
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58 | |||
59 | |||
60 | class Utils: |
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61 | """""" |
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62 | |||
63 | @staticmethod |
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64 | def split(st: str) -> Set[str]: |
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65 | return {s.strip() for s in st.split(",")} |
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66 | |||
67 | @staticmethod |
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68 | def get_taxa(taxa: str) -> Sequence[Taxonomy]: |
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69 | return [ |
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70 | TaxonomyFactories.from_uniprot(MANDOS_SETTINGS.taxonomy_cache_path).load( |
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71 | str(taxon).strip() |
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72 | ) |
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73 | for taxon in taxa.split(",") |
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74 | ] |
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75 | |||
76 | @staticmethod |
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77 | def get_trial_statuses(st: str) -> Set[str]: |
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78 | return ClinicalTrialsGovUtils.resolve_statuses(st) |
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79 | |||
80 | @staticmethod |
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81 | def get_target_types(st: str) -> Set[str]: |
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82 | return {s.name for s in TargetType.resolve(st)} |
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83 | |||
84 | @staticmethod |
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85 | def get_flags(st: str) -> Set[str]: |
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86 | return {s.name for s in DataValidityComment.resolve(st)} |
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87 | |||
88 | |||
89 | class Entry(Generic[S], metaclass=abc.ABCMeta): |
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90 | @classmethod |
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91 | def cmd(cls) -> str: |
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92 | key = cls._get_default_key() |
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93 | if isinstance(key, typer.models.OptionInfo): |
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94 | key = key.default |
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95 | if key is None or not isinstance(key, str): |
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96 | raise AssertionError(f"Key for {cls.__name__} is {key}") |
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97 | return key |
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98 | |||
99 | @classmethod |
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100 | def run(cls, path: Path, **params) -> None: |
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101 | raise NotImplementedError() |
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102 | |||
103 | @classmethod |
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104 | def get_search_type(cls) -> Type[S]: |
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105 | # noinspection PyTypeChecker |
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106 | return ReflectionUtils.get_generic_arg(cls, Search) |
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107 | |||
108 | # noinspection PyUnusedLocal |
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109 | @classmethod |
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110 | def test(cls, path: Path, **params) -> None: |
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111 | cls.run(path, **{**params, **dict(check=True)}) |
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112 | |||
113 | @classmethod |
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114 | def _run( |
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115 | cls, |
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116 | built: S, |
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117 | path: Path, |
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118 | to: Optional[Path], |
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119 | check: bool, |
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120 | log: Optional[Path], |
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121 | quiet: bool, |
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122 | verbose: bool, |
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123 | no_setup: bool, |
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124 | ): |
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125 | if not no_setup: |
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126 | level = EntryMeta.set_logging(verbose, quiet, log) |
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127 | logger.notice(f"Ready. Set log level to {level}") |
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128 | searcher = cls._get_searcher(built, path, to) |
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129 | logger.notice(f"Searching {built.key} [{built.search_class}] on {path}") |
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130 | out = searcher.output_paths[built.key] |
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131 | if not check: |
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132 | searcher.search() |
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133 | logger.notice(f"Done! Wrote to {out}") |
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134 | return searcher |
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135 | |||
136 | @classmethod |
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137 | def _get_searcher( |
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138 | cls, |
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139 | built: S, |
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140 | path: Path, |
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141 | to: Optional[Path], |
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142 | ): |
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143 | return Searcher([built], [to], path) |
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144 | |||
145 | @classmethod |
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146 | def default_param_values(cls) -> Mapping[str, Union[str, float, int, Path]]: |
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147 | return { |
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148 | param: (value.default if isinstance(value, OptionInfo) else value) |
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149 | for param, value in ReflectionUtils.default_arg_values(cls.run).items() |
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150 | if param not in {"key", "path"} |
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151 | } |
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152 | |||
153 | @classmethod |
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154 | def _get_default_key(cls) -> str: |
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155 | vals = ReflectionUtils.default_arg_values(cls.run) |
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156 | try: |
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157 | return vals["key"] |
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158 | except KeyError: |
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159 | logger.error(f"key not in {vals.keys()} for {cls.__name__}") |
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160 | raise |
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161 | |||
162 | |||
163 | class EntryChemblBinding(Entry[BindingSearch]): |
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164 | @classmethod |
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165 | def run( |
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166 | cls, |
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167 | path: Path = EntryArgs.path, |
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168 | key: str = EntryArgs.key("chembl:binding"), |
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169 | to: Optional[Path] = EntryArgs.to, |
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170 | taxa: str = EntryArgs.taxa, |
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171 | traversal: str = EntryArgs.traversal_strategy, |
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172 | target_types: str = EntryArgs.target_types, |
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173 | confidence: int = EntryArgs.min_confidence, |
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174 | binding: float = EntryArgs.binds_cutoff, |
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175 | nonbinding: float = EntryArgs.does_not_bind_cutoff, |
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176 | relations: str = EntryArgs.relations, |
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177 | min_pchembl: float = EntryArgs.min_pchembl, |
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178 | banned_flags: str = EntryArgs.banned_flags, |
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179 | check: bool = EntryArgs.test, |
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180 | log: Optional[Path] = EntryArgs.log_path, |
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181 | quiet: bool = EntryArgs.quiet, |
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182 | verbose: bool = EntryArgs.verbose, |
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183 | no_setup: bool = EntryArgs.no_setup, |
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184 | ) -> Searcher: |
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185 | """ |
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186 | Binding data from ChEMBL. |
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187 | These are 'activity' annotations of the type 'B' that have a pCHEMBL value. |
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188 | There is extended documentation on this search; see: |
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189 | |||
190 | https://mandos-chem.readthedocs.io/en/latest/binding.html |
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191 | |||
192 | OBJECT: ChEMBL preferred target name |
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193 | |||
194 | PREDICATE: Either "binds", "does not bind", or "binding <relation> at" |
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195 | |||
196 | OTHER COLUMNS: |
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197 | |||
198 | - taxon_id: From UniProt |
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199 | |||
200 | - taxon_name: From Uniprot (scientific name) |
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201 | |||
202 | - pchembl: Negative base-10 log of activity value (see docs on ChEMBL) |
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203 | |||
204 | - standard_relation: One of '<', '<=', '=', '>=', '>', '~'. Consider using <, <=, and = to indicate hits. |
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205 | |||
206 | - std_type: e.g. EC50, Kd |
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207 | """ |
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208 | built = BindingSearch( |
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209 | key=key, |
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210 | api=Apis.Chembl, |
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211 | taxa=Utils.get_taxa(taxa), |
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212 | traversal_strategy=traversal, |
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213 | allowed_target_types=Utils.get_target_types(target_types), |
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214 | min_confidence_score=confidence, |
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215 | allowed_relations=Utils.split(relations), |
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216 | min_pchembl=min_pchembl, |
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217 | banned_flags=Utils.get_flags(banned_flags), |
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218 | binds_cutoff=binding, |
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219 | does_not_bind_cutoff=nonbinding, |
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220 | ) |
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221 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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222 | |||
223 | |||
224 | class EntryChemblMechanism(Entry[MechanismSearch]): |
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225 | @classmethod |
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226 | def run( |
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227 | cls, |
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228 | path: Path = EntryArgs.path, |
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229 | key: str = EntryArgs.key("chembl:mechanism"), |
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230 | to: Optional[Path] = EntryArgs.to, |
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231 | taxa: Optional[str] = EntryArgs.taxa, |
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232 | traversal: str = EntryArgs.traversal_strategy, |
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233 | target_types: str = EntryArgs.target_types, |
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234 | min_confidence: Optional[int] = EntryArgs.min_confidence, |
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235 | check: bool = EntryArgs.test, |
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236 | log: Optional[Path] = EntryArgs.log_path, |
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237 | quiet: bool = EntryArgs.quiet, |
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238 | verbose: bool = EntryArgs.verbose, |
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239 | no_setup: bool = EntryArgs.no_setup, |
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240 | ) -> Searcher: |
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241 | """ |
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242 | Mechanism of action (MoA) data from ChEMBL. |
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243 | |||
244 | OBJECT: ChEMBL preferred target name |
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245 | |||
246 | PREDICATE: Target action; e.g. "agonist of" or "positive allosteric modulator of" |
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247 | |||
248 | OTHER COLUMNS: |
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249 | |||
250 | - direct_interaction: true or false |
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251 | |||
252 | - description: From ChEMBL |
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253 | |||
254 | - exact_target_id: the specifically annotated target, before traversal |
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255 | """ |
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256 | built = MechanismSearch( |
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257 | key=key, |
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258 | api=Apis.Chembl, |
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259 | taxa=Utils.get_taxa(taxa), |
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260 | traversal_strategy=traversal, |
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261 | allowed_target_types=Utils.get_target_types(target_types), |
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262 | min_confidence_score=min_confidence, |
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263 | ) |
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264 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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265 | |||
266 | |||
267 | class EntryChemblTrials(Entry[IndicationSearch]): |
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268 | @classmethod |
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269 | def run( |
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270 | cls, |
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271 | path: Path = EntryArgs.path, |
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272 | key: str = EntryArgs.key("chembl:trial"), |
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273 | to: Optional[Path] = EntryArgs.to, |
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274 | min_phase: Optional[int] = EntryArgs.chembl_trial, |
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275 | check: bool = EntryArgs.test, |
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276 | log: Optional[Path] = EntryArgs.log_path, |
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277 | quiet: bool = EntryArgs.quiet, |
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278 | verbose: bool = EntryArgs.verbose, |
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279 | no_setup: bool = EntryArgs.no_setup, |
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280 | ) -> Searcher: |
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281 | """ |
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282 | Diseases from clinical trials listed in ChEMBL. |
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283 | |||
284 | OBJECT: MeSH code |
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285 | |||
286 | PREDICATE: "phase <level> trial" |
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287 | """ |
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288 | built = IndicationSearch(key=key, api=Apis.Chembl, min_phase=min_phase) |
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289 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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290 | |||
291 | |||
292 | class EntryChemblAtc(Entry[AtcSearch]): |
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293 | @classmethod |
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294 | def run( |
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295 | cls, |
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296 | path: Path = EntryArgs.path, |
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297 | key: str = EntryArgs.key("chembl:atc"), |
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298 | to: Optional[Path] = EntryArgs.to, |
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299 | levels: str = EntryArgs.atc_level, |
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300 | check: bool = EntryArgs.test, |
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301 | log: Optional[Path] = EntryArgs.log_path, |
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302 | quiet: bool = EntryArgs.quiet, |
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303 | verbose: bool = EntryArgs.verbose, |
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304 | no_setup: bool = EntryArgs.no_setup, |
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305 | ) -> Searcher: |
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306 | """ |
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307 | ATC codes from ChEMBL. |
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308 | |||
309 | OBJECT: ATC Code |
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310 | |||
311 | PREDICATE: "ATC L<leveL> code" |
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312 | """ |
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313 | built = AtcSearch( |
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314 | key=key, api=Apis.Chembl, levels={int(x.strip()) for x in levels.split(",")} |
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315 | ) |
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316 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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317 | |||
318 | |||
319 | class _EntryChemblGo(Entry[GoSearch], metaclass=abc.ABCMeta): |
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320 | @classmethod |
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321 | def go_type(cls) -> GoType: |
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322 | raise NotImplementedError() |
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323 | |||
324 | @classmethod |
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325 | def cmd(cls) -> str: |
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326 | me = str(cls.go_type().name) |
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327 | return f"chembl:go.{me.lower()}" |
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328 | |||
329 | @classmethod |
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330 | def run( |
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331 | cls, |
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332 | path: Path = EntryArgs.path, |
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333 | key: str = EntryArgs.key("<see above>"), |
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334 | to: Optional[Path] = EntryArgs.to, |
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335 | taxa: Optional[str] = EntryArgs.taxa, |
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336 | traversal_strategy: str = EntryArgs.traversal_strategy, |
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337 | target_types: str = EntryArgs.target_types, |
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338 | confidence: Optional[int] = EntryArgs.min_confidence, |
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339 | relations: str = EntryArgs.relations, |
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340 | min_pchembl: float = EntryArgs.min_pchembl, |
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341 | banned_flags: Optional[str] = EntryArgs.banned_flags, |
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342 | binding_search: Optional[str] = EntryArgs.binding_search_name, |
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343 | check: bool = EntryArgs.test, |
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344 | log: Optional[Path] = EntryArgs.log_path, |
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345 | quiet: bool = EntryArgs.quiet, |
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346 | verbose: bool = EntryArgs.verbose, |
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347 | no_setup: bool = EntryArgs.no_setup, |
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348 | ) -> Searcher: |
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349 | """ |
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350 | GO terms associated with ChEMBL binding targets. |
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351 | |||
352 | OBJECT: GO Term name |
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353 | |||
354 | PREDICATE: "associated with ""Function"|"Process"|"Component"" term" |
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355 | |||
356 | OTHER COLUMNS: |
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357 | See the docs for ``mandos chembl:binding`` |
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358 | |||
359 | Note: |
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360 | |||
361 | By default, the key is the "chembl:go.function", "chembl:go.process", or "chembl:go.component". |
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362 | |||
363 | """ |
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364 | if key is None or key == "<see above>": |
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365 | key = cls.cmd() |
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366 | api = ChemblApi.wrap(Apis.Chembl) |
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367 | if binding_search is None: |
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368 | binding_clazz = BindingSearch |
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369 | else: |
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370 | binding_clazz = ReflectionUtils.injection(binding_search, BindingSearch) |
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371 | logger.info(f"NOTICE: Passing parameters to {binding_clazz.__qualname__}") |
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372 | try: |
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373 | binding_search = binding_clazz( |
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374 | key=key, |
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375 | api=Apis.Chembl, |
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376 | taxa=Utils.get_taxa(taxa), |
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377 | traversal_strategy=traversal_strategy, |
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378 | allowed_target_types=Utils.get_target_types(target_types), |
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379 | min_confidence_score=confidence, |
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380 | allowed_relations=Utils.split(relations), |
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381 | min_pchembl=min_pchembl, |
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382 | banned_flags=Utils.get_flags(banned_flags), |
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383 | ) |
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384 | except (TypeError, ValueError): |
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385 | raise InjectionError(f"Failed to build {binding_clazz.__qualname__}") |
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386 | built = GoSearch(key, api, cls.go_type(), binding_search) |
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387 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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388 | |||
389 | |||
390 | class EntryGoFunction(_EntryChemblGo): |
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391 | @classmethod |
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392 | def go_type(cls) -> GoType: |
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393 | return GoType.function |
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394 | |||
395 | |||
396 | class EntryGoProcess(_EntryChemblGo): |
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397 | @classmethod |
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398 | def go_type(cls) -> GoType: |
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399 | return GoType.process |
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400 | |||
401 | |||
402 | class EntryGoComponent(_EntryChemblGo): |
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403 | @classmethod |
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404 | def go_type(cls) -> GoType: |
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405 | return GoType.component |
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406 | |||
407 | |||
408 | class EntryPubchemDisease(Entry[DiseaseSearch]): |
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409 | @classmethod |
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410 | def run( |
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411 | cls, |
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412 | path: Path = EntryArgs.path, |
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413 | key: str = EntryArgs.key("disease.ctd:mesh"), |
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414 | to: Optional[Path] = EntryArgs.to, |
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415 | check: bool = EntryArgs.test, |
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416 | log: Optional[Path] = EntryArgs.log_path, |
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417 | quiet: bool = EntryArgs.quiet, |
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418 | verbose: bool = EntryArgs.verbose, |
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419 | no_setup: bool = EntryArgs.no_setup, |
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420 | ) -> Searcher: |
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421 | """ |
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422 | Diseases in the CTD. |
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423 | |||
424 | Comparative Toxicogenomics Database. |
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425 | |||
426 | OBJECT: MeSH code of disease |
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427 | |||
428 | PREDICATE: "marker/mechanism evidence for" or "disease evidence for" |
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429 | """ |
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430 | built = DiseaseSearch(key, Apis.Pubchem) |
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431 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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432 | |||
433 | |||
434 | class _EntryPubchemCoOccurrence(Entry[U], metaclass=abc.ABCMeta): |
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435 | @classmethod |
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436 | def cmd(cls) -> str: |
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437 | me = str(cls.get_cooccurrence_type().name) |
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438 | return f"lit.pubchem:{me.lower()}" |
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439 | |||
440 | @classmethod |
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441 | def get_cooccurrence_type(cls) -> CoOccurrenceType: |
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442 | s: CoOccurrenceSearch = cls.get_search_type() |
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443 | return s.cooccurrence_type() |
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444 | |||
445 | @classmethod |
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446 | def run( |
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447 | cls, |
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448 | path: Path = EntryArgs.path, |
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449 | key: str = EntryArgs.key("<see above>"), |
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450 | to: Optional[Path] = EntryArgs.to, |
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451 | min_score: float = EntryArgs.min_cooccurrence_score, |
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452 | min_articles: int = EntryArgs.min_cooccurring_articles, |
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453 | log: Optional[Path] = EntryArgs.log_path, |
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454 | check: bool = EntryArgs.test, |
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455 | quiet: bool = EntryArgs.quiet, |
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456 | verbose: bool = EntryArgs.verbose, |
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457 | no_setup: bool = EntryArgs.no_setup, |
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458 | ) -> Searcher: |
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459 | """ |
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460 | Co-occurrences from PubMed articles. |
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461 | There is extended documentation on this search. |
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462 | Also refer to https://pubchemdocs.ncbi.nlm.nih.gov/knowledge-panels |
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463 | |||
464 | OBJECT: Name of gene/chemical/disease |
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465 | |||
466 | PREDICATE: "co-occurs with <gene/chemical/disease>" |
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467 | |||
468 | OTHER COLUMNS: |
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469 | |||
470 | - score: enrichment score; see PubChem docs |
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471 | |||
472 | - intersect_count: Number of articles co-occurring |
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473 | |||
474 | - query_count: Total number of articles for query compound |
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475 | |||
476 | - neighbor_count: Total number of articles for target (co-occurring) compound |
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477 | """ |
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478 | if key is None or key == "<see above>": |
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479 | key = cls.cmd() |
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480 | clazz = cls.get_search_type() |
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481 | built = clazz(key, Apis.Pubchem, min_score=min_score, min_articles=min_articles) |
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482 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
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483 | |||
484 | |||
485 | class EntryPubchemGeneCoOccurrence(_EntryPubchemCoOccurrence[GeneCoOccurrenceSearch]): |
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486 | """""" |
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487 | |||
488 | |||
489 | class EntryPubchemDiseaseCoOccurrence(_EntryPubchemCoOccurrence[DiseaseCoOccurrenceSearch]): |
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490 | """""" |
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491 | |||
492 | |||
493 | class EntryPubchemChemicalCoOccurrence(_EntryPubchemCoOccurrence[ChemicalCoOccurrenceSearch]): |
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494 | """""" |
||
495 | |||
496 | |||
497 | class EntryPubchemDgi(Entry[DgiSearch]): |
||
498 | @classmethod |
||
499 | def run( |
||
500 | cls, |
||
501 | path: Path = EntryArgs.path, |
||
502 | key: str = EntryArgs.key("inter.dgidb:gene"), |
||
503 | to: Optional[Path] = EntryArgs.to, |
||
504 | log: Optional[Path] = EntryArgs.log_path, |
||
505 | check: bool = EntryArgs.test, |
||
506 | quiet: bool = EntryArgs.quiet, |
||
507 | verbose: bool = EntryArgs.verbose, |
||
508 | no_setup: bool = EntryArgs.no_setup, |
||
509 | ) -> Searcher: |
||
510 | """ |
||
511 | Drug/gene interactions in the DGIDB. |
||
512 | |||
513 | Drug Gene Interaction Database. |
||
514 | Also see ``disease.dgidb:int``. |
||
515 | |||
516 | OBJECT: Name of the gene |
||
517 | |||
518 | PREDICATE: "interacts with gene" |
||
519 | """ |
||
520 | built = DgiSearch(key, Apis.Pubchem) |
||
521 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
522 | |||
523 | |||
524 | class EntryPubchemCgi(Entry[CtdGeneSearch]): |
||
525 | @classmethod |
||
526 | def run( |
||
527 | cls, |
||
528 | path: Path = EntryArgs.path, |
||
529 | key: str = EntryArgs.key("inter.ctd:gene"), |
||
530 | to: Optional[Path] = EntryArgs.to, |
||
531 | log: Optional[Path] = EntryArgs.log_path, |
||
532 | check: bool = EntryArgs.test, |
||
533 | quiet: bool = EntryArgs.quiet, |
||
534 | verbose: bool = EntryArgs.verbose, |
||
535 | no_setup: bool = EntryArgs.no_setup, |
||
536 | ) -> Searcher: |
||
537 | """ |
||
538 | Compound/gene interactions in the DGIDB. |
||
539 | |||
540 | Drug Gene Interaction Database. |
||
541 | Also see ``interact.dgidb:int``. |
||
542 | |||
543 | OBJECT: Name of the gene |
||
544 | |||
545 | PREDICATE: "compound/gene interaction" |
||
546 | |||
547 | """ |
||
548 | built = CtdGeneSearch(key, Apis.Pubchem) |
||
549 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
550 | |||
551 | |||
552 | class EntryDrugbankTarget(Entry[DrugbankTargetSearch]): |
||
553 | View Code Duplication | @classmethod |
|
554 | def run( |
||
555 | cls, |
||
556 | path: Path = EntryArgs.path, |
||
557 | key: str = EntryArgs.key("inter.drugbank:target"), |
||
558 | to: Optional[Path] = EntryArgs.to, |
||
559 | check: bool = EntryArgs.test, |
||
560 | log: Optional[Path] = EntryArgs.log_path, |
||
561 | quiet: bool = EntryArgs.quiet, |
||
562 | verbose: bool = EntryArgs.verbose, |
||
563 | no_setup: bool = EntryArgs.no_setup, |
||
564 | ) -> Searcher: |
||
565 | """ |
||
566 | Protein targets from DrugBank. |
||
567 | |||
568 | OBJECT: Target name (e.g. "Solute carrier family 22 member 11") from DrugBank |
||
569 | |||
570 | PREDICATE: Action (e.g. "binder", "downregulator", or "agonist") |
||
571 | """ |
||
572 | built = DrugbankTargetSearch(key, Apis.Pubchem, {DrugbankTargetType.target}) |
||
573 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
574 | |||
575 | |||
576 | class EntryGeneralFunction(Entry[DrugbankGeneralFunctionSearch]): |
||
577 | View Code Duplication | @classmethod |
|
578 | def run( |
||
579 | cls, |
||
580 | path: Path = EntryArgs.path, |
||
581 | key: str = EntryArgs.key("inter.drugbank:target-fn"), |
||
582 | to: Optional[Path] = EntryArgs.to, |
||
583 | check: bool = EntryArgs.test, |
||
584 | log: Optional[Path] = EntryArgs.log_path, |
||
585 | quiet: bool = EntryArgs.quiet, |
||
586 | verbose: bool = EntryArgs.verbose, |
||
587 | no_setup: bool = EntryArgs.no_setup, |
||
588 | ) -> Searcher: |
||
589 | """ |
||
590 | General functions from DrugBank targets. |
||
591 | |||
592 | OBJECT: Name of the general function (e.g. "Toxic substance binding") |
||
593 | |||
594 | PREDICATE: against on target (e.g. "binder", "downregulator", or "agonist"). |
||
595 | """ |
||
596 | built = DrugbankGeneralFunctionSearch(key, Apis.Pubchem, {DrugbankTargetType.target}) |
||
597 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
598 | |||
599 | |||
600 | class EntryDrugbankTransporter(Entry[DrugbankTargetSearch]): |
||
601 | View Code Duplication | @classmethod |
|
602 | def run( |
||
603 | cls, |
||
604 | path: Path = EntryArgs.path, |
||
605 | key: str = EntryArgs.key("inter.drugbank:pk"), |
||
606 | to: Optional[Path] = EntryArgs.to, |
||
607 | check: bool = EntryArgs.test, |
||
608 | log: Optional[Path] = EntryArgs.log_path, |
||
609 | quiet: bool = EntryArgs.quiet, |
||
610 | verbose: bool = EntryArgs.verbose, |
||
611 | no_setup: bool = EntryArgs.no_setup, |
||
612 | ) -> Searcher: |
||
613 | """ |
||
614 | PK-related proteins from DrugBank. |
||
615 | |||
616 | OBJECT: Transporter name (e.g. "Solute carrier family 22 member 11") from DrugBank |
||
617 | |||
618 | PREDICATE: "transported by", "carried by", or "metabolized by" |
||
619 | """ |
||
620 | target_types = { |
||
621 | DrugbankTargetType.transporter, |
||
622 | DrugbankTargetType.carrier, |
||
623 | DrugbankTargetType.enzyme, |
||
624 | } |
||
625 | built = DrugbankTargetSearch(key, Apis.Pubchem, target_types) |
||
626 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
627 | |||
628 | |||
629 | class EntryTransporterGeneralFunction(Entry[DrugbankGeneralFunctionSearch]): |
||
630 | View Code Duplication | @classmethod |
|
631 | def run( |
||
632 | cls, |
||
633 | path: Path = EntryArgs.path, |
||
634 | key: str = EntryArgs.key("inter.drugbank:pk-fn"), |
||
635 | to: Optional[Path] = EntryArgs.to, |
||
636 | check: bool = EntryArgs.test, |
||
637 | log: Optional[Path] = EntryArgs.log_path, |
||
638 | quiet: bool = EntryArgs.quiet, |
||
639 | verbose: bool = EntryArgs.verbose, |
||
640 | no_setup: bool = EntryArgs.no_setup, |
||
641 | ) -> Searcher: |
||
642 | """ |
||
643 | DrugBank PK-related protein functions. |
||
644 | |||
645 | OBJECT: Name of the general function (e.g. "Toxic substance binding") |
||
646 | |||
647 | PREDICATE: "transported by", "carried by", or "metabolized by" |
||
648 | """ |
||
649 | target_types = { |
||
650 | DrugbankTargetType.transporter, |
||
651 | DrugbankTargetType.carrier, |
||
652 | DrugbankTargetType.enzyme, |
||
653 | } |
||
654 | built = DrugbankGeneralFunctionSearch(key, Apis.Pubchem, target_types) |
||
655 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
656 | |||
657 | |||
658 | class EntryDrugbankDdi(Entry[DrugbankDdiSearch]): |
||
659 | @classmethod |
||
660 | def run( |
||
661 | cls, |
||
662 | path: Path = EntryArgs.path, |
||
663 | key: str = EntryArgs.key("inter.drugbank:ddi"), |
||
664 | to: Optional[Path] = EntryArgs.to, |
||
665 | check: bool = EntryArgs.test, |
||
666 | log: Optional[Path] = EntryArgs.log_path, |
||
667 | quiet: bool = EntryArgs.quiet, |
||
668 | verbose: bool = EntryArgs.verbose, |
||
669 | no_setup: bool = EntryArgs.no_setup, |
||
670 | ) -> Searcher: |
||
671 | """ |
||
672 | Drug/drug interactions listed by DrugBank. |
||
673 | |||
674 | The 'description' column includes useful information about the interaction, |
||
675 | such as diseases and whether a risk is increased or decreased. |
||
676 | |||
677 | OBJECT: name of the drug (e.g. "ibuprofen") |
||
678 | |||
679 | PREDICATE: "ddi" |
||
680 | """ |
||
681 | built = DrugbankDdiSearch(key, Apis.Pubchem) |
||
682 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
683 | |||
684 | |||
685 | class EntryPubchemAssay(Entry[BioactivitySearch]): |
||
686 | @classmethod |
||
687 | def run( |
||
688 | cls, |
||
689 | path: Path = EntryArgs.path, |
||
690 | key: str = EntryArgs.key("assay.pubchem:activity"), |
||
691 | to: Optional[Path] = EntryArgs.to, |
||
692 | name_must_match: bool = EntryArgs.name_must_match, |
||
693 | ban_sources: Optional[str] = None, |
||
694 | check: bool = EntryArgs.test, |
||
695 | log: Optional[Path] = EntryArgs.log_path, |
||
696 | quiet: bool = EntryArgs.quiet, |
||
697 | verbose: bool = EntryArgs.verbose, |
||
698 | no_setup: bool = EntryArgs.no_setup, |
||
699 | ) -> Searcher: |
||
700 | """ |
||
701 | PubChem bioactivity results. |
||
702 | |||
703 | Note: The species name, if present, is taken from the target name. |
||
704 | The taxon ID is what was curated in PubChem. |
||
705 | |||
706 | OBJECT: Name of the target without species suffix (e.g. "Slc6a3 - solute carrier family 6 member 3") |
||
707 | |||
708 | PREDICATE: "active"|"inactive"|"inconclusive"|"undetermined" |
||
709 | |||
710 | SOURCE: "PubChem: <referrer> "(""confirmatory"|"literature"|"other"")" |
||
711 | """ |
||
712 | built = BioactivitySearch(key, Apis.Pubchem, compound_name_must_match=name_must_match) |
||
713 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
714 | |||
715 | |||
716 | class EntryDeaSchedule(Entry[BioactivitySearch]): |
||
717 | @classmethod |
||
718 | def run( |
||
719 | cls, |
||
720 | path: Path = EntryArgs.path, |
||
721 | key: str = EntryArgs.key("drug.dea:schedule"), |
||
722 | to: Optional[Path] = EntryArgs.to, |
||
723 | check: bool = EntryArgs.test, |
||
724 | log: Optional[Path] = EntryArgs.log_path, |
||
725 | quiet: bool = EntryArgs.quiet, |
||
726 | verbose: bool = EntryArgs.verbose, |
||
727 | no_setup: bool = EntryArgs.no_setup, |
||
728 | ) -> Searcher: |
||
729 | """ |
||
730 | DEA schedules (PENDING). |
||
731 | |||
732 | OBJECT: (1 to 4, or "unscheduled") |
||
733 | |||
734 | PREDICATE: "has DEA schedule" |
||
735 | """ |
||
736 | pass |
||
737 | |||
738 | |||
739 | class EntryDeaClass(Entry[BioactivitySearch]): |
||
740 | @classmethod |
||
741 | def run( |
||
742 | cls, |
||
743 | path: Path = EntryArgs.path, |
||
744 | key: str = EntryArgs.key("drug.dea:class"), |
||
745 | to: Optional[Path] = EntryArgs.to, |
||
746 | check: bool = EntryArgs.test, |
||
747 | log: Optional[Path] = EntryArgs.log_path, |
||
748 | quiet: bool = EntryArgs.quiet, |
||
749 | verbose: bool = EntryArgs.verbose, |
||
750 | no_setup: bool = EntryArgs.no_setup, |
||
751 | ) -> Searcher: |
||
752 | """ |
||
753 | DEA classes (PENDING). |
||
754 | |||
755 | OBJECT: e.g. "hallucinogen" |
||
756 | |||
757 | PREDICATE: "is in DEA class" |
||
758 | """ |
||
759 | pass |
||
760 | |||
761 | |||
762 | class EntryChemidPlusAcute(Entry[AcuteEffectSearch]): |
||
763 | @classmethod |
||
764 | def run( |
||
765 | cls, |
||
766 | path: Path = EntryArgs.path, |
||
767 | key: str = EntryArgs.key("tox.chemidplus:acute"), |
||
768 | to: Optional[Path] = EntryArgs.to, |
||
769 | level: int = EntryArgs.acute_effect_level, |
||
770 | check: bool = EntryArgs.test, |
||
771 | log: Optional[Path] = EntryArgs.log_path, |
||
772 | quiet: bool = EntryArgs.quiet, |
||
773 | verbose: bool = EntryArgs.verbose, |
||
774 | no_setup: bool = EntryArgs.no_setup, |
||
775 | ) -> Searcher: |
||
776 | """ |
||
777 | Acute effect codes from ChemIDPlus. |
||
778 | |||
779 | OBJECT: E.g. "behavioral: excitement" |
||
780 | |||
781 | PREDICATE: "causes acute effect" |
||
782 | |||
783 | OTHER COLUMNS: |
||
784 | |||
785 | - organism: e.g. 'women', 'infant', 'men', 'human', 'dog', 'domestic animals - sheep and goats' |
||
786 | - human: true or false |
||
787 | - test_type: e.g. 'TDLo' |
||
788 | - route: e.g. 'skin' |
||
789 | - mg_per_kg: e.g. 17.5 |
||
790 | """ |
||
791 | built = AcuteEffectSearch( |
||
792 | key, |
||
793 | Apis.Pubchem, |
||
794 | top_level=level == 1, |
||
795 | ) |
||
796 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
797 | |||
798 | |||
799 | class EntryChemidPlusLd50(Entry[Ld50Search]): |
||
800 | @classmethod |
||
801 | def run( |
||
802 | cls, |
||
803 | path: Path = EntryArgs.path, |
||
804 | key: str = EntryArgs.key("tox.chemidplus:ld50"), |
||
805 | to: Optional[Path] = EntryArgs.to, |
||
806 | check: bool = EntryArgs.test, |
||
807 | log: Optional[Path] = EntryArgs.log_path, |
||
808 | quiet: bool = EntryArgs.quiet, |
||
809 | verbose: bool = EntryArgs.verbose, |
||
810 | no_setup: bool = EntryArgs.no_setup, |
||
811 | ) -> Searcher: |
||
812 | """ |
||
813 | LD50 acute effects from ChemIDPlus. |
||
814 | |||
815 | OBJECT: A dose in mg/kg (e.g. 3100) |
||
816 | |||
817 | PREDICATE: "LD50 :: <route>" (e.g. "LD50 :: intravenous) |
||
818 | |||
819 | OTHER COLUMNS: |
||
820 | |||
821 | - organism: e.g. 'women', 'infant', 'men', 'human', 'dog', 'domestic animals - sheep and goats' |
||
822 | - human: true or false |
||
823 | """ |
||
824 | built = Ld50Search(key, Apis.Pubchem) |
||
825 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
826 | |||
827 | |||
828 | class EntryHmdbTissue(Entry[BioactivitySearch]): |
||
829 | @classmethod |
||
830 | def run( |
||
831 | cls, |
||
832 | path: Path = EntryArgs.path, |
||
833 | key: str = EntryArgs.key("hmdb:tissue"), |
||
834 | to: Optional[Path] = EntryArgs.to, |
||
835 | min_nanomolar: Optional[float] = None, |
||
836 | check: bool = EntryArgs.test, |
||
837 | log: Optional[Path] = EntryArgs.log_path, |
||
838 | quiet: bool = EntryArgs.quiet, |
||
839 | verbose: bool = EntryArgs.verbose, |
||
840 | no_setup: bool = EntryArgs.no_setup, |
||
841 | ) -> Searcher: |
||
842 | """ |
||
843 | Tissue concentrations from HMDB (PENDING). |
||
844 | |||
845 | OBJECT: |
||
846 | |||
847 | PREDICATE: "tissue" |
||
848 | """ |
||
849 | pass |
||
850 | |||
851 | |||
852 | class EntryHmdbComputed(Entry[BioactivitySearch]): |
||
853 | @classmethod |
||
854 | def run( |
||
855 | cls, |
||
856 | path: Path = EntryArgs.path, |
||
857 | key: str = EntryArgs.key("hmdb:computed"), |
||
858 | to: Optional[Path] = EntryArgs.to, |
||
859 | min_nanomolar: Optional[float] = None, |
||
860 | check: bool = EntryArgs.test, |
||
861 | log: Optional[Path] = EntryArgs.log_path, |
||
862 | quiet: bool = EntryArgs.quiet, |
||
863 | verbose: bool = EntryArgs.verbose, |
||
864 | no_setup: bool = EntryArgs.no_setup, |
||
865 | ) -> Searcher: |
||
866 | """ |
||
867 | Computed properties from HMDB (PENDING). |
||
868 | |||
869 | Keys include pKa, logP, logS, etc. |
||
870 | |||
871 | OBJECT: A number; booleans are converted to 0/1 |
||
872 | |||
873 | PREDICATE: The name of the property |
||
874 | """ |
||
875 | pass |
||
876 | |||
877 | |||
878 | class EntryPubchemReact(Entry[BioactivitySearch]): |
||
879 | @classmethod |
||
880 | def run( |
||
881 | cls, |
||
882 | path: Path = EntryArgs.path, |
||
883 | key: str = EntryArgs.key("inter.pubchem:react"), |
||
884 | to: Optional[Path] = EntryArgs.to, |
||
885 | check: bool = EntryArgs.test, |
||
886 | log: Optional[Path] = EntryArgs.log_path, |
||
887 | quiet: bool = EntryArgs.quiet, |
||
888 | verbose: bool = EntryArgs.verbose, |
||
889 | no_setup: bool = EntryArgs.no_setup, |
||
890 | ) -> Searcher: |
||
891 | """ |
||
892 | Metabolic reactions (PENDING). |
||
893 | |||
894 | OBJECT: Equation |
||
895 | |||
896 | PREDICATE: "<pathway>" |
||
897 | """ |
||
898 | pass |
||
899 | |||
900 | |||
901 | class EntryPubchemComputed(Entry[ComputedPropertySearch]): |
||
902 | @classmethod |
||
903 | def run( |
||
904 | cls, |
||
905 | path: Path = EntryArgs.path, |
||
906 | key: str = EntryArgs.key("chem.pubchem:computed"), |
||
907 | keys: str = EntryArgs.pubchem_computed_keys, |
||
908 | to: Optional[Path] = EntryArgs.to, |
||
909 | check: bool = EntryArgs.test, |
||
910 | log: Optional[Path] = EntryArgs.log_path, |
||
911 | quiet: bool = EntryArgs.quiet, |
||
912 | verbose: bool = EntryArgs.verbose, |
||
913 | no_setup: bool = EntryArgs.no_setup, |
||
914 | ) -> Searcher: |
||
915 | """ |
||
916 | Computed properties from PubChem. |
||
917 | |||
918 | OBJECT: Number |
||
919 | |||
920 | PREDICATE: e.g. "complexity" |
||
921 | """ |
||
922 | # replace acronyms, etc. |
||
923 | # ComputedPropertySearch standardizes punctuation and casing |
||
924 | known = { |
||
925 | k: v |
||
926 | for k, v in { |
||
927 | **EntryArgs.KNOWN_USEFUL_KEYS, |
||
928 | **EntryArgs.KNOWN_USELESS_KEYS, |
||
929 | }.items() |
||
930 | if v is not None |
||
931 | } |
||
932 | keys = {known.get(s.strip(), s) for s in keys.split(",")} |
||
933 | built = ComputedPropertySearch(key, Apis.Pubchem, descriptors=keys) |
||
934 | return cls._run(built, path, to, check, log, quiet, verbose, no_setup) |
||
935 | |||
936 | |||
937 | class EntryDrugbankAdmet(Entry[DrugbankTargetSearch]): |
||
938 | @classmethod |
||
939 | def run( |
||
940 | cls, |
||
941 | path: Path = EntryArgs.path, |
||
942 | key: str = EntryArgs.key("drugbank.admet:properties"), |
||
943 | to: Optional[Path] = EntryArgs.to, |
||
944 | check: bool = EntryArgs.test, |
||
945 | log: Optional[Path] = EntryArgs.log_path, |
||
946 | quiet: bool = EntryArgs.quiet, |
||
947 | verbose: bool = EntryArgs.verbose, |
||
948 | no_setup: bool = EntryArgs.no_setup, |
||
949 | ) -> Searcher: |
||
950 | """ |
||
951 | Enzyme predictions from DrugBank (PENDING). |
||
952 | |||
953 | OBJECT: Enzyme name |
||
954 | |||
955 | PREDICATE: Action |
||
956 | """ |
||
957 | |||
958 | |||
959 | class EntryDrugbankMetabolites(Entry[DrugbankTargetSearch]): |
||
960 | @classmethod |
||
961 | def run( |
||
962 | cls, |
||
963 | path: Path = EntryArgs.path, |
||
964 | key: str = EntryArgs.key("drugbank.admet:metabolites"), |
||
965 | to: Optional[Path] = EntryArgs.to, |
||
966 | check: bool = EntryArgs.test, |
||
967 | log: Optional[Path] = EntryArgs.log_path, |
||
968 | quiet: bool = EntryArgs.quiet, |
||
969 | verbose: bool = EntryArgs.verbose, |
||
970 | no_setup: bool = EntryArgs.no_setup, |
||
971 | ) -> Searcher: |
||
972 | """ |
||
973 | Metabolites from DrugBank (PENDING). |
||
974 | |||
975 | OBJECT: Compound name (e.g. "norcocaine"). |
||
976 | |||
977 | PREDICATE: "metabolized to" |
||
978 | """ |
||
979 | |||
980 | |||
981 | class EntryDrugbankDosage(Entry[DrugbankTargetSearch]): |
||
982 | @classmethod |
||
983 | def run( |
||
984 | cls, |
||
985 | path: Path = EntryArgs.path, |
||
986 | key: str = EntryArgs.key("drugbank.admet:dosage"), |
||
987 | to: Optional[Path] = EntryArgs.to, |
||
988 | check: bool = EntryArgs.test, |
||
989 | log: Optional[Path] = EntryArgs.log_path, |
||
990 | quiet: bool = EntryArgs.quiet, |
||
991 | verbose: bool = EntryArgs.verbose, |
||
992 | no_setup: bool = EntryArgs.no_setup, |
||
993 | ) -> Searcher: |
||
994 | """ |
||
995 | Dosage from DrugBank (PENDING). |
||
996 | |||
997 | OBJECT: concentration in mg/mL |
||
998 | |||
999 | PREDICATE: "dosage :: <route>" |
||
1000 | |||
1001 | OTHER COLUMNS: |
||
1002 | |||
1003 | - form (e.g. liquid) |
||
1004 | """ |
||
1005 | |||
1006 | |||
1007 | class EntryMetaRandom(Entry[BioactivitySearch]): |
||
1008 | @classmethod |
||
1009 | def run( |
||
1010 | cls, |
||
1011 | path: Path = EntryArgs.path, |
||
1012 | key: str = EntryArgs.key("meta:random"), |
||
1013 | to: Optional[Path] = EntryArgs.to, |
||
1014 | check: bool = EntryArgs.test, |
||
1015 | log: Optional[Path] = EntryArgs.log_path, |
||
1016 | quiet: bool = EntryArgs.quiet, |
||
1017 | verbose: bool = EntryArgs.verbose, |
||
1018 | no_setup: bool = EntryArgs.no_setup, |
||
1019 | ) -> Searcher: |
||
1020 | """ |
||
1021 | Random class assignment (PENDING). |
||
1022 | |||
1023 | OBJECT: 1 thru n-compounds |
||
1024 | |||
1025 | PREDICATE: "random" |
||
1026 | """ |
||
1027 | pass |
||
1028 | |||
1029 | |||
1030 | Entries = [ |
||
1031 | EntryChemblBinding, |
||
1032 | EntryChemblMechanism, |
||
1033 | EntryChemblAtc, |
||
1034 | EntryChemblTrials, |
||
1035 | EntryGoFunction, |
||
1036 | EntryGoProcess, |
||
1037 | EntryGoComponent, |
||
1038 | EntryPubchemComputed, |
||
1039 | EntryPubchemDisease, |
||
1040 | EntryPubchemGeneCoOccurrence, |
||
1041 | EntryPubchemDiseaseCoOccurrence, |
||
1042 | EntryPubchemChemicalCoOccurrence, |
||
1043 | EntryPubchemDgi, |
||
1044 | EntryPubchemCgi, |
||
1045 | EntryDrugbankTarget, |
||
1046 | EntryGeneralFunction, |
||
1047 | EntryDrugbankTransporter, |
||
1048 | EntryTransporterGeneralFunction, |
||
1049 | EntryDrugbankDdi, |
||
1050 | EntryPubchemAssay, |
||
1051 | EntryDeaSchedule, |
||
1052 | EntryDeaClass, |
||
1053 | EntryChemidPlusAcute, |
||
1054 | EntryChemidPlusLd50, |
||
1055 | EntryHmdbTissue, |
||
1056 | EntryPubchemReact, |
||
1057 | EntryMetaRandom, |
||
1058 | ] |
||
1059 |