datamol
描述
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom para
如何使用
- 访问 GitHub 仓库获取 SKILL.md 文件
- 将文件复制到您的项目根目录或 .cursor/rules 目录
- 重启您的 AI 助手或编辑器以应用新技能
Tags
相关技能
langchain-architecture
使用 LangChain 框架设计 LLM 应用，包含代理、记忆和工具集成模式。
ml-pipeline-workflow
构建端到端 MLOps 流水线，从数据准备到模型训练、验证和生产部署。
data-storytelling
使用可视化、上下文和说服性结构将数据转化为引人入胜的叙事。
pyhealth
Comprehensive healthcare AI toolkit for developing, testing, and deploying machine learning models with clinical data. This skill should be used when working with electronic health records (EHR), clinical prediction tasks (mortality, readmission, drug recommendation), medical coding systems (ICD, ND
biomni
Autonomous biomedical AI agent framework for executing complex research tasks across genomics, drug discovery, molecular biology, and clinical analysis. Use this skill when conducting multi-step biomedical research including CRISPR screening design, single-cell RNA-seq analysis, ADMET prediction, GW