computational-chemistryresearch
chem-tools
Computational chemistry workflow guide for DeepChem, PySCF, RDKit, assay-table normalization, PDBbind-style structure datasets, QSAR and structure benchmarks, DrugBank lookup, ligand-only and structure-aware affinity prediction, ADMET triage, bioactivity prediction, virtual screening, and docking follow-up.
maintainer
DrugClaw
Mis à jour 3/11/2026
Étoiles
50
Forks
3
quick start
Installation and usage
Computational chemistry workflow guide for DeepChem, PySCF, RDKit, assay-table normalization, PDBbind-style structure datasets, QSAR and structure benchmarks, DrugBank lookup, ligand-only and structure-aware affinity prediction, ADMET triage, bioactivity prediction, virtual screening, and docking follow-up.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use chem-tools