def test_filter_by_name(
elastic_repository_molecule: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecordMolecule,
resource_loader,
):
mol = indigo_fixture.loadMoleculeFromFile(
resource_loader("molecules/composition1.mol"))
elastic_repository_molecule.index_record(
IndigoRecordMolecule(indigo_object=mol))
time.sleep(1)
result = elastic_repository_molecule.filter(name="Composition1")
for item in result:
assert item.name == "Composition1"
result = elastic_repository_molecule.filter(
similarity=TanimotoSimilarityMatch(
IndigoRecordMolecule(indigo_object=mol), 0.1))
i = 0
for _ in result:
i += 1
assert i == 10
result = elastic_repository_molecule.filter(
similarity=TanimotoSimilarityMatch(
IndigoRecordMolecule(indigo_object=mol), 0.1),
name="Composition1",
)
for item in result:
assert item.name == "Composition1"
def test_similaririty_matches_reactions(
elastic_repository_reaction: ElasticRepository,
loaded_rxns,
resource_loader,
indigo_fixture,
) -> None:
reaction = indigo_fixture.loadReactionFromFile(
resource_loader("reactions/rheadb/50353.rxn"))
reaction_rec = IndigoRecordMolecule(indigo_object=reaction)
for found_reaction in elastic_repository_reaction.filter(
similarity=TanimotoSimilarityMatch(reaction_rec, 0.99)):
assert (as_iob(
found_reaction,
indigo_fixture).countReactants() == reaction.countReactants())
for found_reaction in elastic_repository_reaction.filter(
similarity=EuclidSimilarityMatch(reaction_rec, 0.99)):
assert (as_iob(
found_reaction,
indigo_fixture).countReactants() == reaction.countReactants())
for found_reaction in elastic_repository_reaction.filter(
similarity=TverskySimilarityMatch(reaction_rec, 0.99)):
assert (as_iob(
found_reaction,
indigo_fixture).countReactants() == reaction.countReactants())
for found_reaction in elastic_repository_reaction.filter(
exact=reaction_rec):
assert (as_iob(
found_reaction,
indigo_fixture).countReactants() == reaction.countReactants())
def test_exact_match(
elastic_repository_molecule: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecordMolecule,
):
result = elastic_repository_molecule.filter(exact=loaded_sdf)
assert (loaded_sdf.as_indigo_object(indigo_fixture).canonicalSmiles() ==
next(result).as_indigo_object(indigo_fixture).canonicalSmiles())
def test_substructure_search(
elastic_repository_molecule: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecordMolecule,
):
result = elastic_repository_molecule.filter(substructure=loaded_sdf)
for item in result:
assert (item.as_indigo_object(indigo_fixture).canonicalSmiles() ==
loaded_sdf.as_indigo_object(indigo_fixture).canonicalSmiles())
def test_similarity_matches(
elastic_repository_molecule: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecordMolecule,
):
for sim_alg in [
TanimotoSimilarityMatch(loaded_sdf, 0.9),
EuclidSimilarityMatch(loaded_sdf, 0.9),
TverskySimilarityMatch(loaded_sdf, 0.9, 0.5, 0.5),
]:
result = elastic_repository_molecule.filter(similarity=sim_alg)
assert (loaded_sdf.as_indigo_object(indigo_fixture).canonicalSmiles(
) == next(result).as_indigo_object(indigo_fixture).canonicalSmiles())
def test_wildcard_search(
elastic_repository: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecord,
resource_loader: Callable[[str], str],
):
mol = indigo_fixture.loadMoleculeFromFile(
resource_loader("resources/composition1.mol"))
elastic_repository.index_record(IndigoRecord(indigo_object=mol))
time.sleep(1)
result = elastic_repository.filter(name=WildcardQuery("Comp*"))
for item in result:
assert item.name == "Composition1"
def test_range_search(
elastic_repository_molecule: ElasticRepository,
indigo_fixture: Indigo,
resource_loader,
):
for i, item in enumerate(
iterate_file(
Path(resource_loader("molecules/rand_queries_small.sdf")))):
item.ind_number = i
elastic_repository_molecule.index_record(item)
result = elastic_repository_molecule.filter(ind_number=RangeQuery(1, 10))
i = 0
for _ in result:
i += 1
assert i == 10
def test_search_empty_fingerprint(
elastic_repository: ElasticRepository,
indigo_fixture: Indigo,
resource_loader: Callable[[str], str],
):
for smile in ["[H][H]", "[H][F]"]:
rec = IndigoRecord(indigo_object=indigo_fixture.loadMolecule(smile),
skip_errors=True)
elastic_repository.index_record(rec)
time.sleep(5)
result = elastic_repository.filter(exact=IndigoRecord(
indigo_object=indigo_fixture.loadMolecule("[H][H]"), skip_errors=True))
assert ("[H][H]" == next(result).as_indigo_object(
indigo_fixture).canonicalSmiles())
with pytest.raises(StopIteration):
next(result).as_indigo_object(indigo_fixture).canonicalSmiles()
def test_custom_fields(
elastic_repository: ElasticRepository,
indigo_fixture: Indigo,
loaded_sdf: IndigoRecord,
resource_loader: Callable[[str], str],
):
mol = indigo_fixture.loadMoleculeFromFile(
resource_loader("resources/composition1.mol"))
rec = IndigoRecord(indigo_object=mol,
PUBCHEM_IUPAC_INCHIKEY="RDHQFKQIGNGIED-UHFFFAOYSA-N")
elastic_repository.index_record(rec)
time.sleep(1)
result = elastic_repository.filter(
PUBCHEM_IUPAC_INCHIKEY="RDHQFKQIGNGIED-UHFFFAOYSA-N")
for item in result:
assert item.PUBCHEM_IUPAC_INCHIKEY == "RDHQFKQIGNGIED-UHFFFAOYSA-N"
def test_create_reaction(
elastic_repository_reaction: ElasticRepository,
indigo_fixture,
resource_loader,
) -> None:
reaction = indigo_fixture.loadReactionFromFile(
resource_loader("reactions/rheadb/58029.rxn"))
indigo_reaction = IndigoRecordReaction(indigo_object=reaction)
test_smiles = set([
reactant.canonicalSmiles() for reactant in reaction.iterateReactants()
])
count_reactants = reaction.countReactants()
count_products = reaction.countProducts()
assert isinstance(indigo_reaction, IndigoRecordReaction)
elastic_repository_reaction.index_record(indigo_reaction)
sleep(1)
for found_react in elastic_repository_reaction.filter(
similarity=SimilarityMatch(indigo_reaction, 0.9)):
found_react = as_iob(found_react, indigo_fixture)
assert count_products == found_react.countProducts()
assert count_reactants == found_react.countReactants()
for reactant in found_react.iterateReactants():
assert reactant.canonicalSmiles() in test_smiles
from bingo_elastic.elastic import ElasticRepository
from bingo_elastic.model import helpers
from indigo import Indigo
if __name__ == '__main__':
indigo = Indigo()
start_time = time.time()
repository = ElasticRepository(host="127.0.0.1", port=9200)
# try:
# sdf = helpers.iterate_sdf("../data/pubchem/Compound_000000001_000500000.sdf")
# repository.index_records(sdf)
# except ValueError as e:
# print(e)
#
#
# time.sleep(300)
print(
"--- {} seconds for reading and indexing data ---".format(time.time() -
start_time))
mol = indigo.loadMolecule(
"Cc1ccc2nc(-c3ccc(NC(C4N(C(c5cccs5)=O)CCC4)=O)cc3)sc2c1")
target = IndigoRecord(indigo_object=mol)
alg = SimilarityMatch(target, 0.5)
similar_records = repository.filter(similarity=alg, limit=20)
print(similar_records)
print("--- {} seconds ---".format(time.time() - start_time))