lib-datamol
OfficialPythonic cheminformatics for drug discovery.
Data & Analytics#drug discovery#cheminformatics#molecule#fingerprints#descriptors#rdkit#3d conformers
Authorbiomaps-infra
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill simplifies complex molecular operations in cheminformatics, making standard drug discovery tasks like molecule handling, descriptor calculation, and similarity analysis more accessible and efficient.
Core Features & Use Cases
- Molecule Handling: Parse, standardize, and convert molecular formats (SMILES, SDF, etc.).
- Descriptor & Fingerprint Calculation: Compute a wide range of molecular descriptors and fingerprints for analysis.
- Similarity & Clustering: Perform similarity searches and cluster molecules based on structural features.
- 3D Conformer Generation: Generate and analyze 3D structures of molecules.
- Use Case: Quickly standardize a library of 10,000 drug-like molecules, calculate their molecular weights and LogP values, and identify the top 100 most diverse compounds for further screening.
Quick Start
Use the lib-datamol skill to convert the SMILES string 'CCO' into a datamol molecule object.
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: lib-datamol Download link: https://github.com/biomaps-infra/blender-opencode/archive/main.zip#lib-datamol Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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