[Rdkit-discuss] 答复: Generating R-group representation

Hi Tim, Greg posted a gist on how to generate R-group matrices shortly before. https://sourceforge.net/p/rdkit/mailman/message/36744886/ Does it help? Hongbin Yang 发件人: Tim Dudgeon 发送时间: 2019年8月26日 21:08 收件人: rdkit-discuss@lists.sourceforge.net 主题: [Rdkit-discuss] Generating R-group representati

[Rdkit-discuss] Generating R-group representation

I have a set of molecules that share a common scaffold and differ by substitution at a small number of sites (typically one or two). I'd like to generate a generic R-group molecule that summarises the molecules (e.g. showing the scaffold with the sites of substitution as R1, R2 etc.). Finding

Re: [Rdkit-discuss] Setting custom coordinates for new atoms

Hello, everyone and thanks for the help. I tried out implementing the functionality in my code, but after running the following function: #!/usr/bin/env python3.7 from rdkit import Chem from rdkit.Chem import AllChem, rdFreeSASA, RDConfig, rdmolops, rdMolTransforms, rdGeometry def block_apo