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
Actualizado 2/13/2026
Estrellas
471
Forks
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.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use bio-similarity-searching