def constructPattern(contactsTrainDict, chemTrainDict, prefix, sType = 3):
pattern = []
contributed = []
total = 0
for molName, vector in contactsTrainDict.items():
if prefix != molName[:3]:
continue
total += 1
if not len(pattern):
for bit in range(len(vector)):
contributed.append({})
if vector[bit]:
pattern.append(1)
contributed[bit][molName] = chemTrainDict[molName]
else:
pattern.append(0)
else:
for bit in vector.GetOnBits():
if sType == 1:
pattern[bit] += 1
elif sType == 2:
pattern[bit] += (1 - averageFromMolSimilDict(getCompoundToSetSimilarity(chemTrainDict[molName], contributed[bit])))
else:
pattern[bit] += (1 - maxFromMolSimilDict(getCompoundToSetSimilarity(chemTrainDict[molName], contributed[bit])))
contributed[bit][molName] = chemTrainDict[molName]
if total > 0:
return [x * 1. / total for x in pattern]
else:
return []
def getBestSimilarToMolset(vector, molsDict, longNames = {}):
resDict = getCompoundToSetSimilarity(vector, molsDict)
return [{"id":x[4:], "type": "inhibitor" if x[:3].lower() == 'yes' else "notinhibitor", "longname":longNames[x], "similarity":int(resDict[x]*100)} for x in sorted(resDict.keys(), key = resDict.get, reverse=True)]
