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
更新日 3/11/2026
スター
50
フォーク
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.
インストール
$ install --globalskills.sh
使い方
インストール後、ターミナルで以下のコマンドを実行してこのスキルを使用できます：
skills use chem-tools