RDKit toolkit实战三：描述符计算及可视化

Descriptor Calculation   &   Visualization of Descriptors

#!Python2.7
from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.Chem import AllChem
from rdkit.Chem.Draw import SimilarityMaps

m = Chem.MolFromSmiles('c1ccccc1C(=O)O')

Descriptors.TPSA(m)

m = Chem.MolFromSmiles('c1ccccc1C(=O)O')

AllChem.ComputeGasteigerCharges(m)
float(m.GetAtomWithIdx(0).GetProp('_GasteigerCharge'))

get_ipython().run_line_magic('matplotlib', 'inline')
mol = Chem.MolFromSmiles('COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc54)CC3)oc21')
AllChem.ComputeGasteigerCharges(mol)
contribs = [float(mol.GetAtomWithIdx(i).GetProp('_GasteigerCharge')) for i in range(mol.GetNumAtoms())]
fig = SimilarityMaps.GetSimilarityMapFromWeights(mol, contribs, colorMap='jet', contourLines=10)

from rdkit.Chem import rdMolDescriptors
contribs = rdMolDescriptors._CalcCrippenContribs(mol)
fig = SimilarityMaps.GetSimilarityMapFromWeights(mol,[x for x,y in contribs], colorMap='jet', contourLines=10)