Frequently Used Methods
Frequently Used Methods
Frequently Used Methods
Frequently Used Methods
def get_conf_RMS(mol1, mol2, c1, c2, heavy, max_matches_RMSD, log):
'''generate RMS distance between two molecules (ignoring hydrogens)'''
if heavy == True:
mol1 = Chem.RemoveHs(mol1)
mol2 = Chem.RemoveHs(mol2)
rms = Chem.GetBestRMS(mol1, mol2, c1, c2, maxMatches=max_matches_RMSD)
return rms
