Chemistry
A Claude skill from Zaoqu-Liu/ScienceClaw.
Install
$ agentstack add skill-zaoqu-liu-scienceclaw-chemistry ✓ scanned · ✓ verified — works with Claude Code, Cursor, and more.
Security review
✓ PassedNo issues found. Passed automated security review. · v0.1.0 How review works →
- ✓ Prompt-injection patterns
- ✓ Secret / credential exfiltration
- ✓ Dangerous shell & filesystem operations
- ✓ Untrusted network calls
- ✓ Known-malicious package signatures
What it can access
- ✓ Network access No
- ✓ Filesystem access No
- ✓ Shell / process execution No
- ✓ Environment & secrets No
- ✓ Dynamic code execution No
From automated source analysis of v0.1.0. “Used” means the capability is present in the source — more access means more to trust, not that it’s unsafe.
About
Chemistry & Drug Discovery
Overview
Computational chemistry, cheminformatics, and drug discovery workflows.
Key Tools
- RDKit: Molecular manipulation, fingerprints, descriptors, substructure search
- PubChem: Chemical compound database (100M+ compounds)
- ChEMBL: Bioactivity database for drug-like molecules
- Open Babel: Format conversion, 3D generation
- AutoDock Vina: Molecular docking
- GROMACS/OpenMM: Molecular dynamics simulations
Common Workflows
Virtual Screening
- Define target (protein structure from PDB)
- Prepare compound library (from ChEMBL/ZINC/Enamine)
- Filter by drug-likeness (Lipinski's Rule of Five)
- Docking (AutoDock Vina, GNINA)
- Scoring and ranking
- ADMET prediction (absorption, distribution, metabolism, excretion, toxicity)
- Hit validation
QSAR Modeling
- Curate activity data (ChEMBL IC50/Ki/EC50)
- Calculate molecular descriptors (RDKit)
- Feature selection
- Model training (Random Forest, XGBoost, neural network)
- Validation (cross-validation, external test set)
- Applicability domain assessment
Molecular Property Prediction
- Lipophilicity (LogP)
- Solubility (LogS)
- Permeability (PAMPA, Caco-2)
- Metabolic stability (CYP inhibition)
- hERG toxicity
- BBB penetration
Databases
| Database | Content | Access | |----------|---------|--------| | PubChem | 100M+ compounds | Free API | | ChEMBL | Bioactivity data | Free API | | PDB | 200K+ protein structures | Free API | | ZINC | Purchasable compounds | Free download | | DrugBank | Drug information | Free academic | | Materials Project | Inorganic materials | Free API |
Source & license
This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.
- Author: Zaoqu-Liu
- Source: Zaoqu-Liu/ScienceClaw
- License: MIT
Install and usage instructions live in the source repository linked above.
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Versions
- v0.1.0 Imported from the upstream source.