from __future__ import print_function
from __future__ import absolute_import
from __future__ import division
import numpy as np
import rdkit
from rdkit import Chem
def cano_smiles(smiles):
try:
tmp = Chem.MolFromSmiles(smiles)
if tmp is None:
return None, smiles
tmp = Chem.RemoveHs(tmp)
if tmp is None:
return None, smiles
[a.ClearProp('molAtomMapNumber') for a in tmp.GetAtoms()]
return tmp, Chem.MolToSmiles(tmp)
except:
return None, smiles
def cano_smarts(smarts):
tmp = Chem.MolFromSmarts(smarts)
if tmp is None:
return None, smarts
[a.ClearProp('molAtomMapNumber') for a in tmp.GetAtoms()]
cano = Chem.MolToSmarts(tmp)
if '[[se]]' in cano: # strange parse error
cano = smarts
return tmp, cano
def smarts_has_useless_parentheses(smarts):
if len(smarts) == 0:
return False
if smarts[0] != '(' or smarts[-1] != ')':
return False
cnt = 1
for i in range(1, len(smarts)):
if smarts[i] == '(':
cnt += 1
if smarts[i] == ')':
cnt -= 1
if cnt == 0:
if i + 1 != len(smarts):
return False
return True
