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
更新於 12/20/2025
星標
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.
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use coot-rdkit