def filter_compound(smi,lower_limit,upper_limit):
mol = Chem.MolFromSmiles(smi)
if lower_limit<=mol.GetNumHeavyAtoms()<=upper_limit:
return Chem.MolToSmiles
rdkit | 根据重原子数量(非H)来筛选化合物
最新推荐文章于 2022-09-07 21:07:29 发布
def filter_compound(smi,lower_limit,upper_limit):
mol = Chem.MolFromSmiles(smi)
if lower_limit<=mol.GetNumHeavyAtoms()<=upper_limit:
return Chem.MolToSmiles