def substruct_mult_fm(mol, i, query_mol, j, filter_dict):
match = mol.GetSubstructMatch(query_mol)
if match:
if mol.GetNumHeavyAtoms() == len(match):
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
return (i, j, list(match))
def substruct_mult_fm_nost(mol, i, query_mol, j, filter_dict):
match = mol.GetSubstructMatch(query_mol)
if match:
frags = Chem.GetMolFrags(mol, asMols=True)
frag_max = max(frags, key=lambda m: m.GetNumAtoms())
if frag_max.GetNumHeavyAtoms() == len(match):
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
return (i, j, list(match))
def sim_tver(mols, query, key, fp_key, cutoff, similarity, filter_dict, name,
tva, tvb, mode):
results = {}
counter = 0
simis = []
if mode == "all_tauts":
for j in query:
for i in mols:
int_simis = []
filt_mol = utils.filter_res(mols[i][key], filter_dict)
if filt_mol:
for k in range(len(query[j]["tauts"])):
sim = sim_dict[similarity](mols[i][fp_key],
query[j][f"fp{k}"])
if sim >= cutoff:
int_simis.append(sim)
if int_simis:
simis.append((max(int_simis), i, j))
else:
for j in query:
for i in mols:
sim = sim_dict[similarity](mols[i][fp_key], query[j]["fp"],
tva, tvb)
if sim >= cutoff:
filt_mol = utils.filter_res(mols[i][key], filter_dict)
if filt_mol:
simis.append((sim, i, j))
grouped_simis = [
sorted(list(group), reverse=True) for k, group in groupby(
sorted(simis, key=lambda entry: entry[2]), lambda x: x[2])
]
for entry in grouped_simis:
for element in entry:
props = copy.deepcopy(mols[element[1]]["props"])
props["QuerySmiles"] = query[element[2]]["pattern"]
props["Fingerprint"] = name
props[sim_dict_name[similarity]] = round(element[0], 5)
results[counter] = {
"mol": mols[element[1]][key],
"props": props,
"q_num": element[2]
}
counter += 1
return results
def sss(query, mols, key, filter_dict, results):
counter = 0
for j in query:
for i in mols:
mol = mols[i][key]
match = mol.GetSubstructMatches(query[j]["mol"])
if match:
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
props = copy.deepcopy(mols[i]["props"])
props["QuerySmiles"] = query[j]["pattern"]
results[counter] = {
"mol": mol,
"props": props,
"match": list(match),
"q_num": j,
"num": i
}
counter += 1
def sss_fm_taut(query, mols, key, filter_dict, results):
counter = 0
for i in mols:
mol = mols[i][key]
for j in query:
for taut in query[j]["tauts"]:
match = mol.GetSubstructMatch(taut)
if match:
if mol.GetNumHeavyAtoms() == len(match):
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
props = copy.deepcopy(mols[i]["props"])
props["QuerySmiles"] = query[j]["pattern"]
results[counter] = {
"mol": mol,
"props": props,
"match": list(match),
"q_num": j,
"num": i
}
counter += 1
break
def sss_fm_nost(query, mols, key, filter_dict, results):
counter = 0
for i in mols:
mol = mols[i][key]
for j in query:
match = mol.GetSubstructMatch(query[j]["mol"])
if match:
frags = Chem.GetMolFrags(mol, asMols=True)
frag_max = max(frags, key=lambda m: m.GetNumAtoms())
if frag_max.GetNumHeavyAtoms() == len(match):
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
props = copy.deepcopy(mols[i]["props"])
props["QuerySmiles"] = query[j]["pattern"]
results[counter] = {
"mol": mol,
"props": props,
"match": list(match),
"q_num": j,
"num": i
}
counter += 1
def substruct_mult(mol, i, query_mol, j, filter_dict):
match = mol.GetSubstructMatches(query_mol)
if match:
filt_mol = utils.filter_res(mol, filter_dict)
if filt_mol:
return (i, j, list(match))