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
更新於 3/11/2026
星標
50
分支
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.
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 chem-tools