Cheminformatics toolkit for fine-grained molecular control. Parse and write SMILES, SDF, MOL and InChI; compute descriptors (MW, LogP, TPSA, QED, Bertz); build fingerprints (Morgan/ECFP, RDKit, MACCS, atom pair, torsion) and score Tanimoto, Dice or cosine similarity; run SMARTS substructure search and reaction SMARTS; generate 2D depictions and ETKDG 3D conformers; extract Murcko scaffolds and canonical hashes; control sanitization and stereochemistry directly. Also trigger on rdkit, Chem.MolFromSmiles, rdFingerprintGenerator, SDMolSupplier, SMARTS query, ETKDG, or FilterCatalog. For standard...
At a glance
This skill is for Legal and helps you parse molecular structures from smiles and sdf files, compute molecular descriptors and properties, and generate molecular fingerprints for similarity scoring.
git clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills
cp -r drug-discovery-agent-skills/skills/rdkit ~/.claude/skills/rdkit
cheminformaticsMolecular DescriptorsSmilesSmartsfingerprintsdrug-discovery
Also in K-Dense-AI/drug-discovery-agent-skills
View the repoHow to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whene...
Turn a set of structures into absorption, distribution, metabolism, excretion, and toxicity estimates with ADMET-AI, and read them as a deve...
Number antibody variable domains, annotate CDRs, and assess developability from sequence. Use this skill to apply IMGT, Kabat, Chothia, Mart...
Structure-based docking with AutoDock Vina, Vinardo, and AutoDock4 through the Meeko toolchain. Use this skill to define a docking box, prep...
Decide whether a protein has a pocket worth targeting, and where it is, before committing to a docking or design campaign. Use this skill to...
Cofold protein-ligand, protein-protein, and nucleic-acid complexes with Boltz-2, and predict binding affinity with its trained affinity head...
Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanism...
Navigate make-on-demand catalogues — ZINC-22 through CartBlanche and Enamine REAL Space — to find compounds that can actually be ordered. Us...
Search the ClinicalTrials.gov registry through its version 2 REST API for interventional and observational studies, their phases, enrolment,...
Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES...
Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when...
Work on bifunctional degraders and molecular glues, where potency comes from a ternary complex rather than occupancy. Use this skill to appl...
Other Legal skills
Applies Anthropic's official brand colors and typography to any sort of artifact that may benefit from having Anthropic's look-and-feel. Use...
Review the changes since a fixed point (commit, branch, tag, or merge-base) along two axes — Standards (does the code follow this repo's doc...
Meeting notes page — title bar with attendees, agenda checklist, decisions block, action items table with owners + dates, and a "next meetin...
An editorial-style poster — newsprint paper, dateline, oversized serif headline with a struck-through word and italic accent, a 2-column bod...
A standalone pricing page — header, plan tiers, feature comparison table, and an FAQ. Use when the brief asks for "pricing", "plans", "subsc...
Apple Human Interface Guidelines as 14 agent skills covering platforms, foundations, components, patterns, inputs, and technologies for iOS,...