home/categories/computational-chemistry/gptomics-bioskills-chemoinformatics-substructure-search-skill-md
computational-chemistryresearch
bio-substructure-search
Searches molecular libraries for substructure matches using SMARTS patterns with RDKit. Filters compounds by pharmacophore features, functional groups, or scaffold matches with atom mapping. Use when finding compounds containing specific chemical moieties or filtering libraries by structural features.
maintainer
GPTomics
Atualizado 2/13/2026
Estrelas
471
Forks
81
quick start
Installation and usage
Searches molecular libraries for substructure matches using SMARTS patterns with RDKit. Filters compounds by pharmacophore features, functional groups, or scaffold matches with atom mapping. Use when finding compounds containing specific chemical moieties or filtering libraries by structural features.
Instalação
$ install --globalskills.sh
Uso
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use bio-substructure-search