Frequently Used Methods
Frequently Used Methods
Frequently Used Methods
Frequently Used Methods
def get_PMIDIFF(mol1, mol2, c1, c2, heavy):
if heavy == True:
mol1 = Chem.RemoveHs(mol1)
mol2 = Chem.RemoveHs(mol2)
pmi1 = Chem.CalcPMI1(mol1, confId=c1) - Chem.CalcPMI1(mol2, confId=c2)
pmi2 = Chem.CalcPMI2(mol1, confId=c1) - Chem.CalcPMI2(mol2, confId=c2)
pmi3 = Chem.CalcPMI3(mol1, confId=c1) - Chem.CalcPMI3(mol2, confId=c2)
diff = (pmi1 * pmi1 + pmi2 * pmi2 + pmi3 * pmi3)**0.5
return diff
