Skills

An instruction Skill for using rdkit-agent in cheminformatics workflows, emphasizing chemical-string validation, structured JSON exchange, bounded outputs and documented RDKit WASM limitations.

Cheminformatics

A reactive-MD post-processing Skill that guides ReacNetGenerator tool selection, LAMMPS trajectory preparation, reaction-network generation and inspection of existing analysis outputs.

Computational Chemistry

A backend-agnostic Phonopy Skill for planning finite-displacement calculations, assembling force data, and guiding band, DOS, and thermal analysis with explicit scientific assumptions.

Materials Discovery

An ASE routing Skill in the computational-chemistry-agent-skills collection that separates workflow preparation from calculator configuration and delegates execution elsewhere.

Computational Chemistry · Materials Discovery

A K-Dense collection Skill with instructions and a local helper for pycalphad TDB equilibrium calculations, exporting molar phase fractions, compositions, and numerical validation records.

Materials Discovery

Cantera Skill (K-Dense) provides instructions and a Python helper for homogeneous ignition calculations, with mechanism provenance, conservation diagnostics, and numerical refinement checks.

Computational Chemistry · Process Optimization

Pymatgen Skill (K-Dense) provides agent instructions and Python helpers for validating materials structures, examining symmetry, planning conversions, building local phase diagrams, and bounding Materials Project queries.

Materials Discovery

A K-Dense Skill with instructions and a Python helper for calibrated 1D NMR FID processing, producing phased spectra, positive peak candidates, signed integrals, and reproducible processing reports.

Spectroscopy

A K-Dense Scientific Agent Skill that guides Datamol-based molecular preparation, similarity analysis, scaffold workflows and conformer handling, with input-validation and reproducibility guidance.

Cheminformatics · Drug Discovery

RDKit Skill (K-Dense) provides procedural guidance, reference material, and Python helpers for molecular parsing, descriptors, similarity screening, substructure filtering, and structure manipulation.

Cheminformatics

Scientific Agent Skills provides procedural guidance for AI agents working with scientific packages, databases and research workflows, including cheminformatics, spectroscopy and materials analysis.

Cheminformatics · Scientific Data