一、绘制png:MolDraw2DCairo
先导入所要用到的库和MolDraw2DCairo模块。
from rdkit import Chem
from rdkit.Chem.Draw import rdMolDraw2D
from IPython.display import Image
- 首先,创建一个Cairo drawer:Chem.Draw.rdMolDraw2D.MolDraw2DCairo(arg1, arg2),同Chem.Draw.MolDraw2DCairo(arg1, arg2)
arg1和arg2分别是绘制图像的长和宽 - 接着,准备待绘制的分子:PrepareMolForDrawing(mol, kekulize=True ,addChiralHs=True, wedgeBonds=True, forceCoords=False)
为了画出更好看的分子,需要进行一些预处理。可以处理的选项有:计算凯库勒式、手性中心补氢、手性中心添加楔形键、生成2D坐标 - 开始绘制:DrawMolecule()
- 结束绘制:FinishDrawing()
- 输出结果:WriteDrawingText(file_name)
>>> mol = Chem.MolFromSmiles('[H][C@](C)(O)F')
>>> d = rdMolDraw2D.MolDraw2DCairo(400, 200)
>>> tmp = rdMolDraw2D.PrepareMolForDrawing(mol)
>>> d.DrawMolecule(mol)
>>> d.FinishDrawing()
>>> d.WriteDrawingText('data/rdMolDraw2D_1.png')
>>> Image(filename = 'data/rdMolDraw2D_1.png', width=250)
二、绘制svg:MolDraw2DSVG
- 首先,创建一个svg drawer:Chem.Draw.rdMolDraw2D.MolDraw2DSVG(arg1, arg2),同Chem.Draw.MolDraw2DSVG(arg1, arg2)
arg1和arg2分别是绘制图像的长和宽 - 接着,准备并绘制分子,两个步骤合二为一:PrepareAndDrawMolecule(drawer, mol, …)
- 结束绘制:FinishDrawing()
- 获取结果:GetDrawingText(file_name)
>>> mol = Chem.MolFromSmiles('c1ccccc1')
>>> d = rdMolDraw2D.MolDraw2DSVG(150, 150)
>>> rdMolDraw2D.PrepareAndDrawMolecule(d, mol)
>>> d.FinishDrawing()
>>> svg = d.GetDrawingText()
>>> with open('data/rdMolDraw2D_2.svg', 'w') as f:
>>> f.write(svg)
三、绘制png设置(svg设置类似)
- 实例化一个参数器:do = rdMolDraw2D.MolDrawOptions()
- 将分子键的宽度设置为4:do.bondLineWidth = 4
- 将分子键的长度设置为30:do.fixedBondLength = 30
- 将分子顺时针旋转30度:do.rotate = 30
- 修改原子标签:do.atomLabels[2] = ‘OH group’
- 应用设置:SetDrawOptions(do)
>>> m = Chem.MolFromSmiles('[H][C@](C)(O)F')
>>> d = rdMolDraw2D.MolDraw2DCairo(150, 150)
>>> do = rdMolDraw2D.MolDrawOptions()
>>> do.bondLineWidth = 4
>>> do.fixedBondLength = 30
>>> do.rotate = 30
>>> do.atomLabels[2] = 'OH group'
>>> d.SetDrawOptions(do)
>>> rdMolDraw2D.PrepareAndDrawMolecule(d, m)
>>> d.FinishDrawing()
>>> d.WriteDrawingText('data/rdMolDraw2D_3.png')
>>> Image(filename='data/rdMolDraw2D_3.png', width=250)
代码及源文件在这里。