home/categories/computational-chemistry/gptomics-bioskills-chemoinformatics-similarity-searching-skill-md
computational-chemistryresearch
bio-similarity-searching
Performs molecular similarity searches using Tanimoto coefficient on fingerprints via RDKit. Finds structurally similar compounds using ECFP or MACCS keys and clusters molecules by structural similarity using Butina clustering. Use when finding analogs of a query compound or clustering chemical libraries.
maintainer
GPTomics
Обновлено 2/13/2026
Звёзды
471
Форки
81
quick start
Installation and usage
Performs molecular similarity searches using Tanimoto coefficient on fingerprints via RDKit. Finds structurally similar compounds using ECFP or MACCS keys and clusters molecules by structural similarity using Butina clustering. Use when finding analogs of a query compound or clustering chemical libraries.
Установка
$ install --globalskills.sh
Использование
После установки вы можете использовать этот skill, выполнив следующую команду в терминале:
skills use bio-similarity-searching