Rotate molecule and visualize it #RDKit #Chemoinformatics

Some days ago, I found an interesting question in rdkit mailing list. The question is how to rotate molecule around an axis. I do not have any idea to do it. But RDKit has a function to do it. I read API and try to do it. rdMolTransforms.TransformConformer function can rotate molecue with transform matrix.Continue reading “Rotate molecule and visualize it #RDKit #Chemoinformatics”


Recently I transferred to the computational chemistry team from the medicinal chemistry team. And now I’m busy…. So the blog update frequency slow down now. But I would like to write new post soon..