alterlab-cheminformatics plugin
Chemistry and drug discovery (RDKit, docking, ADMET, mass spec) (12 skills)
How to install the alterlab-cheminformatics plugin
Run both commands inside Claude Code. The first adds the marketplace once; the second installs the plugin.
/plugin marketplace add AlterLab-IEU/AlterLab-Academic-Skills
/plugin install alterlab-cheminformatics@alterlab-academic-skillsWhat's inside alterlab-cheminformatics
12 parts read from the plugin's own files.
Skills 12
Claude loads it when the task matches- alterlab-datamol
Provides a high-level, pandas-friendly Python abstraction layer over RDKit for molecular cheminformatics workflows.
- alterlab-deepchem
Runs molecular machine learning experiments using featurizers, MoleculeNet benchmarks, and pretrained models for property prediction.
- alterlab-diffdock
Predicts 3D protein-ligand binding poses and confidence scores using diffusion-based deep learning for virtual screening and drug design.
- alterlab-matchms
Computes mass-spectral similarity and identifies compounds for metabolomics by comparing spectra and searching spectral libraries.
- alterlab-medchem
Applies medicinal-chemistry filters including drug-likeness rules, PAINS alerts, and molecular complexity metrics to prioritize compound libraries.
- alterlab-molecular-dynamics
Runs and analyzes molecular dynamics simulations using OpenMM and MDAnalysis for protein and ligand systems.
- alterlab-molfeat
Converts SMILES strings or RDKit molecules into numerical feature vectors using fingerprints, physicochemical descriptors, and pretrained embeddings.
- alterlab-primekg
Queries the Precision Medicine Knowledge Graph to explore multiscale biomedical relationships between genes, drugs, diseases, and phenotypes.
- alterlab-pytdc
Loads Therapeutics Data Commons datasets and benchmarks for drug discovery, including ADME, toxicity, and drug-target interaction tasks.
- alterlab-rdkit
Provides low-level cheminformatics primitives for molecular parsing, descriptor calculation, fingerprinting, and 2D/3D coordinate generation.
- alterlab-rowan
Builds, validates, and previews computational chemistry jobs like pKa prediction, geometry optimization, and docking using the rowan-python API.
- alterlab-torchdrug
Builds PyTorch-native graph neural networks for drug discovery, molecular science, and protein modeling using specialized datasets and architectures.
Using alterlab-cheminformatics in Claude Code
Skills need no command. Claude reads them when your request matches what they describe.
Update, turn off or remove
- Update the plugin (shell)
- claude plugin update alterlab-cheminformatics@alterlab-academic-skills
- Refresh the marketplace
- /plugin marketplace update alterlab-academic-skills
- Turn it off for now
- /plugin disable alterlab-cheminformatics@alterlab-academic-skills
- Remove it
- /plugin uninstall alterlab-cheminformatics@alterlab-academic-skills
Skills in alterlab-cheminformatics
- alterlab-datamolAlterLab-IEU/AlterLab-Academic-Skills
Provides a high-level, pandas-friendly Python abstraction layer over RDKit for molecular cheminformatics workflows.
9 files86stars - alterlab-deepchemAlterLab-IEU/AlterLab-Academic-Skills
Runs molecular machine learning experiments using featurizers, MoleculeNet benchmarks, and pretrained models for property prediction.
9 files86stars - alterlab-diffdockAlterLab-IEU/AlterLab-Academic-Skills
Predicts 3D protein-ligand binding poses and confidence scores using diffusion-based deep learning for virtual screening and drug design.
10 files86stars - alterlab-matchmsAlterLab-IEU/AlterLab-Academic-Skills
Computes mass-spectral similarity and identifies compounds for metabolomics by comparing spectra and searching spectral libraries.
6 files86stars - alterlab-medchemAlterLab-IEU/AlterLab-Academic-Skills
Applies medicinal-chemistry filters including drug-likeness rules, PAINS alerts, and molecular complexity metrics to prioritize compound libraries.
5 files86stars - alterlab-molecular-dynamicsAlterLab-IEU/AlterLab-Academic-Skills
Runs and analyzes molecular dynamics simulations using OpenMM and MDAnalysis for protein and ligand systems.
3 files86stars - alterlab-molfeatAlterLab-IEU/AlterLab-Academic-Skills
Converts SMILES strings or RDKit molecules into numerical feature vectors using fingerprints, physicochemical descriptors, and pretrained embeddings.
6 files86stars - alterlab-primekgAlterLab-IEU/AlterLab-Academic-Skills
Queries the Precision Medicine Knowledge Graph to explore multiscale biomedical relationships between genes, drugs, diseases, and phenotypes.
3 files86stars - alterlab-pytdcAlterLab-IEU/AlterLab-Academic-Skills
Loads Therapeutics Data Commons datasets and benchmarks for drug discovery, including ADME, toxicity, and drug-target interaction tasks.
8 files86stars - alterlab-rdkitAlterLab-IEU/AlterLab-Academic-Skills
Provides low-level cheminformatics primitives for molecular parsing, descriptor calculation, fingerprinting, and 2D/3D coordinate generation.
9 files86stars - alterlab-rowanAlterLab-IEU/AlterLab-Academic-Skills
Builds, validates, and previews computational chemistry jobs like pKa prediction, geometry optimization, and docking using the rowan-python API.
7 files86stars - alterlab-torchdrugAlterLab-IEU/AlterLab-Academic-Skills
Builds PyTorch-native graph neural networks for drug discovery, molecular science, and protein modeling using specialized datasets and architectures.
10 files86stars
alterlab-cheminformatics plugin questions
How do I install the alterlab-cheminformatics plugin?
In Claude Code run /plugin marketplace add AlterLab-IEU/AlterLab-Academic-Skills, then /plugin install alterlab-cheminformatics@alterlab-academic-skills.
What does the alterlab-cheminformatics plugin include?
alterlab-cheminformatics bundles 12 skills.
How do I update or remove the alterlab-cheminformatics plugin?
Update it with claude plugin update alterlab-cheminformatics@alterlab-academic-skills in your shell, or from the Installed tab of /plugin. Remove it with /plugin uninstall alterlab-cheminformatics@alterlab-academic-skills.