Agent-Skills.md

Agent Skills: RDKit Chemoinformatics Skill

RDKit chemoinformatics skill for molecular property calculation and compound library management

bioinformaticsID: a5c-ai/babysitter/rdkit-chemoinformatics

Repository

a5c-ai/babysitter
a5c-aiLicense: MIT
244

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pnpm dlx add-skill https://github.com/a5c-ai/babysitter/tree/HEAD/plugins/babysitter/skills/babysit/process/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics

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plugins/babysitter/skills/babysit/process/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics/SKILL.md

Skill Metadata

Name
rdkit-chemoinformatics
Description
RDKit chemoinformatics skill for molecular property calculation and compound library management

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)