RDKit：化合物骨架分析（基于Python3）

基于RDKit的骨架分析

代码实例：

# In[1]:
#!/usr/bin/env python3

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Scaffolds import MurckoScaffold

# In[2]:

drugbank_input = Chem.SDMolSupplier('drugbank.sdf')
drugbank = [m for m in drugbank_input if m]

# In[3]:

basic_structure = drugbank[222]
atomic_scaffold = MurckoScaffold.GetScaffoldForMol(basic_structure)
atomic_scaffold.Compute2DCoords()
graph_scaffold = MurckoScaffold.MakeScaffoldGeneric(atomic_scaffold)
Draw.MolsToGridImage([basic_structure, atomic_scaffold, graph_scaffold])

# In[4]:

drugbank_atomic_scaffolds = [MurckoScaffold.GetScaffoldForMol(mol) for mol in drugbank]
for i in drugbank_atomic_scaffolds:
    i.Com