datamol
CommunityRDKit-friendly Pythonic cheminformatics.
Authorjackspace
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Datamol offers a Pythonic wrapper around RDKit to simplify common cheminformatics tasks, including SMILES handling, standardization, descriptors, fingerprints, conformers, and batch processing.
Core Features & Use Cases
- Molecule handling from SMILES, conversions, and standardization
- Read/write SDF/SMI/CSV with cloud storage support
- Descriptors, fingerprints, clustering, and 3D conformers
- Batch processing with parallelization
Quick Start
- Install via conda or pip and start with a few molecules to compute descriptors
Dependency Matrix
Required Modules
None requiredComponents
references
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: datamol Download link: https://github.com/jackspace/ClaudeSkillz/archive/main.zip#datamol Please download this .zip file, extract it, and install it in the .claude/skills/ directory.