computational-chemistryresearch
coot-rdkit
RDKit molecular manipulation and visualization within Coot's Python environment. Use when working with Coot and need to (1) Create RDKit molecules from Coot monomers, (2) Modify molecular structures (e.g., atom substitution), (3) Generate 2D chemical structure diagrams, (4) Perform cheminformatics operations on ligands or small molecules loaded in Coot.
maintainer
pemsley
更新于 12/20/2025
星标
157
分支
58
quick start
Installation and usage
RDKit molecular manipulation and visualization within Coot's Python environment. Use when working with Coot and need to (1) Create RDKit molecules from Coot monomers, (2) Modify molecular structures (e.g., atom substitution), (3) Generate 2D chemical structure diagrams, (4) Perform cheminformatics operations on ligands or small molecules loaded in Coot.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use coot-rdkit