computational-chemistryresearch
pharma-ml-tools
Pharmaceutical machine-learning workflow guide for library profiling, molecular featurization, benchmark dataset fetch, medicinal-chemistry filtering, and optional pose-generation handoff. Use when the user asks for datamol, molfeat, PyTDC, medchem, compound-library triage, dataset preparation, or chemistry-ML baselines beyond simple descriptor calculation.
maintainer
DrugClaw
更新于 3/11/2026
星标
50
分支
3
quick start
Installation and usage
Pharmaceutical machine-learning workflow guide for library profiling, molecular featurization, benchmark dataset fetch, medicinal-chemistry filtering, and optional pose-generation handoff. Use when the user asks for datamol, molfeat, PyTDC, medchem, compound-library triage, dataset preparation, or chemistry-ML baselines beyond simple descriptor calculation.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use pharma-ml-tools