home/categories/computational-chemistry/gptomics-bioskills-chemoinformatics-reaction-enumeration-skill-md
computational-chemistryresearch
bio-reaction-enumeration
Enumerates chemical libraries through reaction SMARTS transformations using RDKit. Generates virtual compound libraries from building blocks using defined chemical reactions with product validation. Use when creating combinatorial libraries or enumerating products from synthetic routes.
maintainer
GPTomics
更新於 2/13/2026
星標
471
分支
81
quick start
Installation and usage
Enumerates chemical libraries through reaction SMARTS transformations using RDKit. Generates virtual compound libraries from building blocks using defined chemical reactions with product validation. Use when creating combinatorial libraries or enumerating products from synthetic routes.
安裝
$ install --globalskills.sh
使用
安裝後，您可以透過在終端機執行以下指令來使用此技能：
skills use bio-reaction-enumeration