def test_hybrid(molecule=MOLECULE,
db=DB,
substructures=SUBSTRUCTURE,
treshold=0.1,
result=RESULT_HYBRID):
output = an.query_database(db,
molecule,
hybrid=substructures,
treshold=treshold)
assert result == output
def test_circular(molecule=MOLECULE_CIRCULAR,
db=DB_CIRCULAR,
fp_type="circular",
result=18):
if os.path.exists("counts_circular.txt"): os.remove("counts_circular.txt")
output = an.query_database(db,
molecule,
treshold=0.4,
fp_type=fp_type,
analysis_dataset=True,
test=True)
assert (os.path.exists("counts_circular.txt"))
def test_pharm(molecule=MOLECULE_CIRCULAR,
db=DB_CIRCULAR,
fp_type="pharm",
result=12):
output = an.query_database(db, molecule, treshold=0.4, fp_type=fp_type)
assert result == output
def test_circular(molecule=MOLECULE_CIRCULAR,
db=DB_CIRCULAR,
fp_type="circular",
result=18):
output = an.query_database(db, molecule, treshold=0.4, fp_type=fp_type)
assert result == output
def test_fp_type(molecule=MOLECULE,
db=DB,
fp_type="circular",
result=RESULT_FP_DL):
output = an.query_database(db, molecule, treshold=0.45, fp_type=fp_type)
assert result != output
def test_fusion(molecule=MOLECULE, db=DB, fp_type="circular", result=2):
output = an.query_database(db, molecule, treshold=0.45, fp_type=fp_type, turbo=True, neighbours=1)
assert result == output
def test_tresh_all_fps(molecule=MOLECULE, db=DB, result=RESULT_TRESH):
output = an.query_database(db,
molecule,
treshold=[0.7, 0.4, 0.4, 0.27],
fp_type=["DL", "circular", "torsions", "MACCS"])
assert result == output
def test_substructure(molecule=MOLECULE, db=DB, result=RESULT_SUBSTRUCTURE):
output = an.query_database(db, molecule, substructure=True)
assert result == output
def test_similar(molecule=MOLECULE, db=DB, result=RESULT_SIMILAR):
output = an.query_database(db,
molecule,
most_similars=True,
n_structs=result)
assert result == output
def test_combi(molecule=MOLECULES, db=DB, result=RESULT_COMBI_SEARCH):
output = an.query_database(db, molecule, combi_subsearch=True)
assert result == output
def test_tresh(molecule=MOLECULE, db=DB, result=RESULT_TRESH):
output = an.query_database(db, molecule, treshold=0.45)
assert result == output