通过xyz文件可视化小分子
导入库
from __future__ import print_function
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from IPython.display import SVG
from rdkit.Chem import rdDepictor
from rdkit.Chem.Draw import rdMolDraw2D
定义mol转svg函数
def moltosvg(mol,molSize=(450,150),kekulize=True):
mc = Chem.Mol(mol.ToBinary())
if kekulize:
try:
Chem.Kekulize(mc)
except:
mc = Chem.Mol(mol.ToBinary())
if not mc.GetNumConformers():
rdDepictor.Compute2DCoords(mc)
drawer = rdMolDraw2D.MolDraw2DSVG(molSize[0],molSize[1])
drawer.DrawMolecule(mc)
drawer.FinishDrawing()
svg = drawer.GetDrawingText()
return svg
def render_svg(svg):
r