如何在Python中使用RDKit的MolsToGridImage修改高亮颜色？

cheminformatics工具RDKit的Cookbook中有通过fMCS映射分子相似性、标记非共享残基以高亮两个分子差异的示例。我需要修改高亮颜色，但尝试多种方法均未成功：

无效方法1：修改IPythonConsole.drawOptions #

执行以下代码后，图片仍使用默认高亮颜色，无任何效果：

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import rdMolDraw2D
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import rdFMCS
from rdkit.Chem.Draw import rdDepictor
rdDepictor.SetPreferCoordGen(True)
IPythonConsole.drawOptions.minFontSize=20
IPythonConsole.drawOptions.setHighlightColour=(0,1,0)
from collections import defaultdict

无效方法2：尝试修改MolsToGridImage的drawOptions #

以下代码抛出AttributeError错误：

d2g = Draw.MolsToGridImage([mol1, mol2]) 
opts = d2g.drawOptions()
opts.setHighlightColour = (0,1,0)
d2g([mol1, mol2],highlightAtomLists=[target_atm1, target_atm2])

错误信息：

AttributeError: 'Image' object has no attribute 'drawOptions'

当前可行但存在缺陷的方案 #

我找到一个能修改高亮颜色的方案，但有两个明显问题：1. 无法输出SVG格式；2. 分子大小不同或SMILES配置变化时，分子排列不如MolsToGridImage规整，无法生成符合科学出版级别的图片。代码如下：

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import rdMolDraw2D
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import rdFMCS
from rdkit.Chem.Draw import rdDepictor
rdDepictor.SetPreferCoordGen(True)
IPythonConsole.drawOptions.minFontSize=20
from collections import defaultdict

mol1 = Chem.MolFromSmiles('FC1=CC=C2C(=C1)C=NN2')
mol2 = Chem.MolFromSmiles('CCC1=C2NN=CC2=CC(Cl)=C1')

from PIL import Image
from io import BytesIO
def show_mol(d2d,mol,legend='',highlightAtoms=[]):
    d2d.DrawMolecule(mol,legend=legend, highlightAtoms=highlightAtoms)
    d2d.FinishDrawing()
    bio = BytesIO(d2d.GetDrawingText())
    return Image.open(bio)
def show_images(imgs,buffer=5):
    height = 0
    width = 0
    for img in imgs:
        height = max(height,img.height)
        width += img.width
    width += buffer*(len(imgs)-1)
    res = Image.new("RGBA",(width,height))
    x = 0
    for img in imgs:
        res.paste(img,(x,0))
        x += img.width + buffer
    return res

mcs = rdFMCS.FindMCS([mol1,mol2])
mcs_mol = Chem.MolFromSmarts(mcs.smartsString)
match1 = mol1.GetSubstructMatch(mcs_mol)
target_atm1 = []
for atom in mol1.GetAtoms():
        if atom.GetIdx() not in match1:
            target_atm1.append(atom.GetIdx())
match2 = mol2.GetSubstructMatch(mcs_mol)
target_atm2 = []
for atom in mol2.GetAtoms():
        if atom.GetIdx() not in match2:
            target_atm2.append(atom.GetIdx())

img1 = []
d2dx = Draw.MolDraw2DCairo(350,300)
doptsx = d2dx.drawOptions()
doptsx.setHighlightColour((1,0.84,0,.5))
img1.append(show_mol(d2dx,mol1,highlightAtoms=target_atm1))
d2dx = Draw.MolDraw2DCairo(350,300)
doptsx = d2dx.drawOptions()
doptsx.setHighlightColour((1,0.84,0,.5))
img1.append(show_mol(d2dx,mol2, highlightAtoms=target_atm2))
pic = show_images(img1)
pic.save('hallo.png')
pic

环境信息 #

Python 3.8.18 (default, Sep 11 2023, 13:39:12) [MSC v.1916 64 bit (AMD64)] :: Anaconda, Inc. on win32

内容的提问来源于stack exchange，提问作者fuchsdeluxe