rdkit

功能与用途

Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.

快速开始

请根据来源仓库和你的 AI 工具说明安装此技能。先阅读技能文件和依赖要求，再添加到工作流。