by K-Dense-AI
The rdkit skill helps with precise cheminformatics workflows: parsing SMILES, SDF, MOL, PDB, and InChI; calculating descriptors; generating fingerprints; running substructure search; handling reactions; and building 2D/3D coordinates. Use this rdkit guide for advanced control, custom sanitization, and rdkit for Data Analysis workflows.
by K-Dense-AI
The hugging-science skill helps you find and use scientific AI resources from the Hugging Science catalog and the `hugging-science` Hugging Face org. It fits biology, chemistry, climate, genomics, materials, astronomy, and similar work when you need a dataset, model, Space, or blog post you can actually run or cite. Use it for hugging-science usage and hugging-science guide workflows instead of generic search.
by K-Dense-AI
pymatgen is a Python materials science toolkit for crystal structures, phase diagrams, electronic structure, and file conversion. This pymatgen skill helps with scientific workflows using CIF, POSCAR, VASP, and Materials Project data.
by K-Dense-AI
molfeat is a molecular featurization skill for ML and Data Analysis. It helps convert SMILES or RDKit molecules into fingerprints, descriptors, and pretrained embeddings for QSAR, virtual screening, similarity search, and chemical space analysis. Use this molfeat guide to pick practical representations and build reusable featurization pipelines.
by K-Dense-AI
medchem is a medicinal chemistry filtering skill for Scientific workflows. Use it to apply Lipinski, Veber, PAINS, structural alerts, and complexity metrics for compound prioritization, library cleanup, lead optimization, and compound quality review.
by K-Dense-AI
database-lookup helps route research questions to the right public database API and return raw JSON with source databases named. Use it for compounds, genes, proteins, variants, clinical trials, patents, environmental data, or economic indicators when you need a database-lookup guide instead of a generic web summary.
