agentsclimarketplace
Sign in

Rdkit chemoinformatics

Skill a5c-ai/babysitter/library/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics

RDKit chemoinformatics skill for molecular property calculation and compound library managementFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill rdkit-chemoinformatics

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.4 KB, 150 tokens by cl100k_base, as published. Nobody here has run it

RDKit Chemoinformatics Skill

Purpose

Provide RDKit chemoinformatics for molecular property calculation and compound library management.

Capabilities

  • Molecular descriptor calculation
  • SMILES/InChI handling
  • Substructure searching
  • Fingerprint generation
  • ADMET property prediction
  • Compound library filtering

Usage Guidelines

  • Standardize molecular representations
  • Calculate relevant descriptors for analysis
  • Use fingerprints for similarity searching
  • Filter libraries by drug-like properties
  • Predict ADMET properties for prioritization
  • Document descriptor and fingerprint types

Dependencies

  • RDKit
  • Open Babel
  • ChEMBL

Process Integration

  • Molecular Docking and Virtual Screening (molecular-docking)

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

Keep looking

Skills are one crate of 326,059. Ordering is by how many stacks a row turns up in, so the top of any crate is what has actually been picked rather than what has the most stars.