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])