329 tagged Cheminformatics, measured the same way as everything else here.
Browse within: bioinformatics 322computational-biology 193chemistry 67calphad 60computational-chemistry 60drug-discovery 38agent-plugins 37bioactivity 33chembl 33compounds 33cyanheads 33llm-tools 33mcp-server 33engineering 32
Skill Claude CodeCodex
Patsnap Patent Research MCP for AI agents. Performs novelty searches, invention freedom-to-operate reviews, and design-patent FTO reviews from technical text, claims, disclosures, or product images. Use for defined novelty and infringement-risk research workflows, including asynchronous task retrieval; do not use it…
Laboratoire-de-Chemoinformatique/SynPlanner
Skill Claude CodeCodex
Plan retrosynthetic routes, curate reaction data, extract reaction rules, train retrosynthesis policy and value networks, and analyse synthetic routes with the installed SynPlanner package. SynPlanner is built on chython (chython-synplan, formerly CGRtools), not RDKit. Use when the user imports synplan., asks for a…
K-Dense-AI/drug-discovery-agent-skills
Skill Claude Code
Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein and protein-ligand systems with PDBFixer, choose force fields and water models (AMBER14, CHARMM36m, ff19SB, GAFF2, TIP3P), solvate and add ions, run energy minimization, NVT/NPT equilibration and production MD on GPU, then…
HolobiomicsLab/asb-skill-collections
Skill Claude CodeCodex
Use when when you have aligned ChIP-Seq reads (BED or BEDPE format) and a corresponding control sample, and you need explicit control over peak-calling parameters—including fragment-length prediction, local bias windows (d, slocal=1kb, llocal=10kb), background scaling, and score-cutoff.
Skill Claude CodeCodex
Bench-chemistry flavor & aroma analysis from chemical structure. Use when working on food/beverage flavor formulation, ingredient substitution, or molecular taste/aroma questions: predict a molecule's taste (6 heads) and aroma (24 heads); analyze a whole formulation "before you pour" (blended note-profile…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers coarse-grained (CG) molecular dynamics: mapping atomistic structures to CG bead representations, parameterizing CG force fields (Martini 3, iterative Boltzmann inversion, force matching), running CG simulations in GROMACS and LAMMPS, backmapping CG configurations to atomistic resolution, and…
At most 3 mods per repository are shown here, and a mod shipped inside a plugin is left to that plugin's page — the rest are on their repository pages: