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
Обновлено 2/13/2026
Звёзды
471
Форки
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.
Установка
$ install --globalskills.sh
Использование
После установки вы можете использовать этот skill, выполнив следующую команду в терминале:
skills use bio-substructure-search