GitHub
resonance-researcher
Research Engineer Specialist. Use this for deep technical investigations, comparing options, and synthesizing complex information.
☆ 32View skill
tools computational chemistry AI Skills
Discover tools computational chemistry skills, compare source repositories and read the instructions for each workflow.
Categories: tools computational chemistry
tools computational chemistry Clear filters
Browse skills
GitHub
causal-scientist
Causal inference specialist for causal discovery, counterfactual reasoning, and effect estimationUse when "causal inference, causal discovery, counterfactual, intervention effect, confounder, structural causal...
☆ 30View skill
GitHub
protein-structure
Patterns for protein structure prediction using AlphaFold2/ColabFold, structural analysis, model quality assessment, and integration with experimental data. Covers best practices and critical interpretation of...
☆ 30View skill
GitHub
drug-discovery-informatics
Patterns for computer-aided drug discovery including virtual screening, molecular docking, ADMET prediction, lead optimization, and integration with AI/ML methods. Covers both structure-based and ligand-based a...
☆ 30View skill
GitHub
clinical-trial-analysis
Patterns for designing and analyzing clinical trials, including survival analysis, endpoint selection, sample size calculation, interim analyses, and regulatory considerations. Covers FDA/EMA guidelines and mod...
☆ 30View skill
GitHub
research-subagent
Internal skill - Research subagent that executes focused research tasks using web tools. Called automatically by the deep-research lead agent.
☆ 29View skill
GitHub
gcs-miljo-data
Activates when querying environmental data from GCS. Use this skill for: pesticides, nitrogen leaching, BNBO drinking water protection, wetlands, soil types, environmental compliance, biodiversity. Keywords: mi...
☆ 27View skill
GitHub
drone-inspection-specialist
Advanced CV for infrastructure inspection including forest fire detection, wildfire precondition assessment, roof inspection, hail damage analysis, thermal imaging, and 3D Gaussian Splatting reconstruction. Exp...
☆ 27View skill
GitHub
market-research-and-competitive-analysis
TAM/SAM/SOM calculation, competitor analysis, and market trends identification. Use when analyzing markets, validating business ideas, or entering new markets.
☆ 26View skill
GitHub
benchling-integration
Benchling R&D platform integration. Access registry (DNA, proteins), inventory, ELN entries, workflows via API, build Benchling Apps, query Data Warehouse, for lab data management automation.
☆ 26View skill
GitHub
tooluniverse
Use this skill when working with scientific research tools and workflows across bioinformatics, cheminformatics, genomics, structural biology, proteomics, and drug discovery. This skill provides access to 600+...
☆ 26View skill
GitHub
pyhealth
Comprehensive healthcare AI toolkit for developing, testing, and deploying machine learning models with clinical data. This skill should be used when working with electronic health records (EHR), clinical predi...
☆ 26View skill
GitHub
biomni
Autonomous biomedical AI agent framework for executing complex research tasks across genomics, drug discovery, molecular biology, and clinical analysis. Use this skill when conducting multi-step biomedical rese...
☆ 26View skill
GitHub
scvi-tools
This skill should be used when working with single-cell omics data analysis using scvi-tools, including scRNA-seq, scATAC-seq, CITE-seq, spatial transcriptomics, and other single-cell modalities. Use this skill...
☆ 26View skill
GitHub
deepchem
Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.
☆ 26View skill
GitHub
torch-geometric
Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.
☆ 26View skill
GitHub
biopython
Primary Python toolkit for molecular biology. Preferred for Python-based PubMed/NCBI queries (Bio.Entrez), sequence manipulation, file parsing (FASTA, GenBank, FASTQ, PDB), advanced BLAST workflows, structures,...
☆ 26View skill
GitHub
molfeat
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
☆ 26View skill
GitHub
torchdrug
Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-b...
☆ 26View skill
GitHub
alphafold-database
Access AlphaFold's 200M+ AI-predicted protein structures. Retrieve structures by UniProt ID, download PDB/mmCIF files, analyze confidence metrics (pLDDT, PAE), for drug discovery and structural biology.
☆ 26View skill
GitHub
bioservices
Primary Python tool for 40+ bioinformatics services. Preferred for multi-database workflows: UniProt, KEGG, ChEMBL, PubChem, Reactome, QuickGO. Unified API for queries, ID mapping, pathway analysis. For direct...
☆ 26View skill
GitHub
omero-integration
Microscopy data management platform. Access images via Python, retrieve datasets, analyze pixels, manage ROIs/annotations, batch processing, for high-content screening and microscopy workflows.
☆ 26View skill
GitHub
pyopenms
Mass spectrometry toolkit (OpenMS Python). Process mzML/mzXML, peak picking, feature detection, peptide ID, proteomics/metabolomics workflows, for LC-MS/MS analysis.
☆ 26View skill
GitHub
reactome-database
Query Reactome REST API for pathway analysis, enrichment, gene-pathway mapping, disease pathways, molecular interactions, expression analysis, for systems biology studies.
☆ 26View skill
The default order uses GitHub repository stars from our indexed data. Stars belong to the source repository and may be shared by multiple skills. They indicate repository interest, not skill installs or an independent quality score.