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scientific-computingresearch

molfeat

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

davila7
maintainer
davila7
Actualizado 1/20/2026
Estrellas
17577
Forks
1576
quick start

Installation and usage

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

Instalación
$ install --globalskills.sh
Uso

Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:

skills use molfeat