1
|
|
|
import re |
|
|
|
|
2
|
|
|
from dataclasses import dataclass |
3
|
|
|
from typing import Sequence, Optional |
4
|
|
|
|
5
|
|
|
from mandos.search.pubchem import PubchemHit, PubchemSearch |
6
|
|
|
|
7
|
|
|
|
8
|
|
|
@dataclass(frozen=True, order=True, repr=True) |
|
|
|
|
9
|
|
|
class CtdGeneHit(PubchemHit): |
10
|
|
|
"""""" |
11
|
|
|
|
12
|
|
|
taxon_id: Optional[int] |
13
|
|
|
taxon_name: Optional[str] |
14
|
|
|
|
15
|
|
|
|
16
|
|
|
class CtdGeneSearch(PubchemSearch[CtdGeneHit]): |
|
|
|
|
17
|
|
|
"""""" |
18
|
|
|
|
19
|
|
|
@property |
20
|
|
|
def data_source(self) -> str: |
|
|
|
|
21
|
|
|
return "Comparative Toxicogenomics Database (CTD)" |
22
|
|
|
|
23
|
|
|
def find(self, inchikey: str) -> Sequence[CtdGeneHit]: |
|
|
|
|
24
|
|
|
data = self.api.fetch_data(inchikey) |
25
|
|
|
results = [] |
26
|
|
|
for dd in data.biomolecular_interactions_and_pathways.chemical_gene_interactions: |
|
|
|
|
27
|
|
|
for interaction in dd.interactions: |
28
|
|
|
for predicate in self._predicate(data.name, dd.gene_name, interaction): |
29
|
|
|
results.append( |
30
|
|
|
CtdGeneHit( |
31
|
|
|
record_id=None, |
32
|
|
|
origin_inchikey=inchikey, |
33
|
|
|
matched_inchikey=data.names_and_identifiers.inchikey, |
34
|
|
|
compound_id=str(data.cid), |
35
|
|
|
compound_name=data.name, |
36
|
|
|
predicate=predicate, |
37
|
|
|
object_id=dd.gene_name, |
38
|
|
|
object_name=dd.gene_name, |
39
|
|
|
search_key=self.key, |
40
|
|
|
search_class=self.search_class, |
41
|
|
|
data_source=self.data_source, |
42
|
|
|
taxon_id=dd.tax_id, |
43
|
|
|
taxon_name=dd.tax_name, |
44
|
|
|
) |
45
|
|
|
) |
46
|
|
|
return results |
47
|
|
|
|
48
|
|
|
def _predicate(self, compound: str, gene: str, interaction: str) -> Sequence[str]: |
49
|
|
|
# TODO: Sometimes synonyms of the compound are used (e.g. "Crack Cocaine") |
|
|
|
|
50
|
|
|
if ( |
51
|
|
|
"co-treated" in interaction |
|
|
|
|
52
|
|
|
or "co-treatment" in interaction |
|
|
|
|
53
|
|
|
or "mutant" in interaction |
|
|
|
|
54
|
|
|
or "modified form" in interaction |
|
|
|
|
55
|
|
|
or "alternative form" in interaction |
|
|
|
|
56
|
|
|
): |
57
|
|
|
return [] |
58
|
|
|
expression = { |
59
|
|
|
"results in increased ((?:expression)|(?:activity)|(?:phosphorylation))": "increases $1 of", |
|
|
|
|
60
|
|
|
"results in decreased ((?:expression)|(?:activity)|(?:phosphorylation))": "decreases $1 of", |
|
|
|
|
61
|
|
|
"affects the ((?:expression)|(?:activity)|(?:phosphorylation))": "affects $1 of", |
62
|
|
|
"affects the localization": "affects localization", |
63
|
|
|
} |
64
|
|
|
results = [] |
65
|
|
|
for txt, effect in expression.items(): |
66
|
|
|
result = self._if_match( |
67
|
|
|
interaction, |
68
|
|
|
re.escape(compound) |
69
|
|
|
+ " " |
70
|
|
|
+ txt |
71
|
|
|
+ " " |
72
|
|
|
+ gene |
73
|
|
|
+ "(?: (?:mRNA)|(?:protein)|(?:exon))?", |
74
|
|
|
effect, |
75
|
|
|
) |
76
|
|
|
if result is not None: |
77
|
|
|
results.append(result) |
78
|
|
|
else: |
79
|
|
|
# catches "affects the activity of and affects the expression of" |
80
|
|
|
# TODO: could this catch something weird: |
|
|
|
|
81
|
|
|
if result is None: |
82
|
|
|
result = self._if_match( |
83
|
|
|
interaction, re.escape(compound) + " " + txt + " of and .+", effect |
84
|
|
|
) |
85
|
|
|
if result is not None: |
86
|
|
|
results.append(result) |
87
|
|
|
if len(results) > 0: |
88
|
|
|
return results |
89
|
|
|
result = self._if_match( |
90
|
|
|
interaction, |
91
|
|
|
compound + " ((?:affects)|(?:promotes)|(?:inhibits)) the reaction", |
92
|
|
|
"affects a reaction involving", |
93
|
|
|
) |
94
|
|
|
return [] if result is None else [result] |
95
|
|
|
|
96
|
|
|
def _if_match(self, interaction: str, pattern: str, result: str) -> Optional[str]: |
|
|
|
|
97
|
|
|
pat = re.compile("^" + pattern + "$", flags=re.IGNORECASE) |
98
|
|
|
match = pat.fullmatch(interaction) |
99
|
|
|
if match is None: |
100
|
|
|
return None |
101
|
|
|
for i, group in enumerate(match.groupdict()): |
102
|
|
|
result = result.replace("$" + str(i + 1), group) |
103
|
|
|
return result |
104
|
|
|
|
105
|
|
|
|
106
|
|
|
__all__ = ["CtdGeneHit", "CtdGeneSearch"] |
107
|
|
|
|