home/categories/scientific-computing/gptomics-bioskills-chemoinformatics-molecular-descriptors-skill-md
scientific-computingresearch
bio-molecular-descriptors
Calculates molecular descriptors and fingerprints using RDKit. Computes Morgan fingerprints (ECFP), MACCS keys, Lipinski properties, QED drug-likeness, TPSA, and 3D conformer descriptors. Use when featurizing molecules for machine learning or filtering by drug-likeness criteria.
maintainer
GPTomics
更新於 2/13/2026
星標
471
分支
81
quick start
Installation and usage
Calculates molecular descriptors and fingerprints using RDKit. Computes Morgan fingerprints (ECFP), MACCS keys, Lipinski properties, QED drug-likeness, TPSA, and 3D conformer descriptors. Use when featurizing molecules for machine learning or filtering by drug-likeness criteria.
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use bio-molecular-descriptors