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
Updated 2/13/2026
Stars
471
Forks
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.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use bio-reaction-enumeration