rdkit

Atomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE

1 skill

Bayesian optimization for expensive material and molecular properties using Ax and BoTorch

1 skill

Generate, validate, and debug CP2K input files for periodic DFT, AIMD, and geometry optimization

1 skill

Analyze MD trajectories: RDF, MSD, order parameters, structure factor, PMFT, Voronoi, and clustering

1 skill

Biomolecular MD setup, execution, and analysis with GROMACS

1 skill

Write, review, and debug LAMMPS input scripts with physics-aware validation

1 skill

Cheminformatics, molecular modelling, protein design and pharmacology.

200 skills

A universal molecular viewer for proteins, ligands, and molecular structures, with 3D visualization and 2D editing.

11 skills · 1 MCP server

Chemical structure validation, QSAR-ready curation, structure filtering, dataset auditing, and cross-database integration tools for cheminformatics workflows. Bundles 8 skills that coordinate ChemAudit's REST API, MCP server, and CLI for single-molecule validation, batch processing, generative-chemistry filtering (REINVENT 4-compatible), dataset health auditing with contradictory-label detection, ChEMBL-compatible standardization with provenance, SMILES/InChI diagnostics, and lookups across PubChem, ChEMBL, COCONUT, Wikidata, and SureChEMBL.

8 skills · 1 MCP server

Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.

35 skills · 1 MCP server

Reproducible agentic chemical-space workflows through the ChemSpace Copilot MCP server.

1 skill · 1 MCP server

Search PubChem by chemical structure: a local similarity and substructure index, live PubChem data (names, CAS numbers, safety, pharmacology, bioassays) and RDKit chemistry, through the pubchem-finder MCP server.

1 MCP server