Drug discovery and cheminformatics

Biohub ESMFold2 / ESMFold2-Fast all-atom co-folding (Candido et al.

JimLiu/science-skills

A skill your agent uses for deterministic molecule understanding, graph-level editing, generation, and validation with MoleCode — an explicit Mermaid graph in which every atom and bond is a typed…

AtomFlow-AI/MoleCode

Pharmaceutical research assistant for drug discovery workflows.

Tommy-yw/RunbookHermes

Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.

K-Dense-AI/scientific-agent-skills

Routes bioinformatics, drug discovery, clinical and multi-omics tasks from a chat interface to Claude Code sessions running K-Dense scientific skills, with a live dashboard per task.

xjtulyc/MedgeClaw

Load or backfill the ORD ORM Postgres database and verify it before cutover.

open-reaction-database/ord-schema

Design and run computational protein and ligand workflows on a GPU: binder and enzyme design, de novo backbone generation, inverse folding and sequence redesign, structure prediction, protein-ligand…

locbp-uzh/biopipelines

Retrieves chemical compound information from PubChem and ChEMBL with disambiguation, cross-referencing, and quality assessment.

wu-yc/LabClaw

Generates comprehensive drug research reports with compound disambiguation, evidence grading, and mandatory completeness sections.

lamm-mit/scienceclaw

把一个化学反应做成自包含的微观 3D 交互演示网页：左/上为 Three.js 可交互分子动画 （拖滑块看断键·成键·原子重组，分步高亮），右为 KaTeX 反应方程 + 分步讲解 + 原子守恒计数 + 可选能量-反应进程曲线。支持三入口——给定文字反应/方程、随机出题、上传图片识别后演示。

wy51ai/edulab

A skill your agent uses when a developer wants to build a new healthcare or life sciences agent, structure tools and system prompts for an HCLS workflow, or create a Strands agent with…

aws-samples/amazon-bedrock-agents-healthcare-lifesciences

Reference guide for working with molecules in RDKit: reading SMILES and SDF files, computing descriptors and fingerprints, and searching substructures.

aiming-lab/AutoResearchClaw

Cloud-based quantum chemistry platform with Python API. An agent skill from lamm-mit/scienceclaw.

lamm-mit/scienceclaw

Access and analyze comprehensive drug information from the DrugBank database including drug properties, interactions, targets, pathways, chemical structures, and pharmacology data.

davila7/claude-code-templates

RDKit molecular manipulation and visualization within Coot's Python environment.

pemsley/coot

Guides molecular work with RDKit in Python: reading SMILES and SDF, sanitization, descriptors, fingerprints, substructure and similarity search, reactions and coordinates.

davila7/claude-code-templates

Develop, test, and extend ChemGraph -- an agentic framework for automated molecular simulations using LLMs, LangGraph, ASE, and MCP servers

argonne-lcf/ChemGraph

NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus.

jaechang-hits/SciAgent-Skills

Drug discovery: ChEMBL search, drug-likeness, interactions. An agent skill from Luciole-Studio/Misaka-Agent.

Luciole-Studio/Misaka-Agent

Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs.

JCLiuGroup/AI-Computational-Chemist

Autonomous biomedical AI agent framework for executing complex research tasks across genomics, drug discovery, molecular biology, and clinical analysis.

davila7/claude-code-templates

Diffusion-based molecular docking. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Query ChEMBL's bioactive molecules and drug discovery data. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Screens compound libraries in Python with the medchem library: drug-likeness rules, PAINS filters, structural alerts and complexity metrics for prioritizing molecules.

davila7/claude-code-templates

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Molecular machine learning toolkit. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Therapeutics Data Commons. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Query PubChem, search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

google-deepmind/science-skills

Pythonic wrapper around RDKit with simplified interface and sensible defaults.

davila7/claude-code-templates

Graph-based drug discovery toolkit. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Applies the reasoning style of Daphne Koller (machine learning pioneer, co-founder of Coursera, founder and CEO of Insitro).

K-Dense-AI/mimeo

3Dmol.js WebGL molecular visualization emitted as self-contained HTML.

jaechang-hits/SciAgent-Skills

Access ZINC (230M+ purchasable compounds). An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Access 1000+ scientific tools through ToolUniverse for drug discovery, protein analysis, genomics, literature search, clinical data, ADMET prediction, molecular docking, and more.

AgentTeam-TaichuAI/ScienceClaw

Molecular featurization for ML (100+ featurizers). An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Access RCSB PDB for 3D protein/nucleic acid structures. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

A skill your agent uses when working with scientific research tools and workflows across bioinformatics, cheminformatics, genomics, structural biology, proteomics, and drug discovery.

ynulihao/AgentSkillOS

Predict small-molecule binding poses with DiffDock-L (Corso et al.

JimLiu/science-skills

Transform GWAS signals into actionable drug targets and repurposing opportunities.

wu-yc/LabClaw

Drug-discovery knowledge-graph workflow guide for assembling drug-target-disease-pathway relationship graphs from OpenTargets GraphQL, ChEMBL REST, STRING PPI, and Reactome pathway APIs, then…

DrugClaw/DrugClaw

Read, write, and edit ChemDraw CDX/CDXML files with RDKit's rdkit.Chem.rdChemDraw plus direct XML editing, always paired with a rendered PNG.

jaechang-hits/SciAgent-Skills

Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails.

jinzhezenggroup/computational-chemistry-agent-skills

Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.

learningmatter-mit/AtomisticSkills

Research-literature workflow guide for evidence-matrix assembly, citation-table normalization, structured review synthesis, and research-gap mapping.

DrugClaw/DrugClaw

Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules.

jinzhezenggroup/computational-chemistry-agent-skills

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API.

K-Dense-AI/scientific-agent-skills

Draws original hand-authored SVG spot illustrations in an outlined cartoon style for design and coding subjects.

MengTo/Skills

Solves seawater carbonate chemistry with PyCO2SYS for chemical oceanography, ocean acidification, and marine carbon-cycle research.

K-Dense-AI/scientific-agent-skills