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claude-codescience

Babysitter rdkit-chemoinformatics

RDKit chemoinformatics skill for molecular property calculation and compound library management

install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics" ~/.claude/skills/a5c-ai-babysitter-rdkit-chemoinformatics && rm -rf "$T"
manifest: library/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics/SKILL.md
tags
#chemoinformatics#molecular-properties#compound-library#smiles-handling#admet-prediction
source content

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)