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tools computational chemistry AI Skills

Discover tools computational chemistry skills, compare source repositories and read the instructions for each workflow.

Categories: tools computational chemistry

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GitHub

pyhealth

K-Dense-AI

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...

GitHub

qiskit

K-Dense-AI

IBM quantum computing framework. Use when targeting IBM Quantum hardware, working with Qiskit Runtime for production workloads, or needing IBM optimization tools. Best for IBM hardware execution, quantum error...

GitHub

benchling-integration

K-Dense-AI

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.

GitHub

hmdb-database

K-Dense-AI

Access Human Metabolome Database (220K+ metabolites). Search by name/ID/structure, retrieve chemical properties, biomarker data, NMR/MS spectra, pathways, for metabolomics and identification.

GitHub

uniprot-database

K-Dense-AI

Direct REST API access to UniProt. Protein searches, FASTA retrieval, ID mapping, Swiss-Prot/TrEMBL. For Python workflows with multiple databases, prefer bioservices (unified interface to 40+ services). Use thi...

GitHub

cirq

K-Dense-AI

Google quantum computing framework. Use when targeting Google Quantum AI hardware, designing noise-aware circuits, or running quantum characterization experiments. Best for Google hardware, noise modeling, and...

GitHub

clinical-reports

K-Dense-AI

Write comprehensive clinical reports including case reports (CARE guidelines), diagnostic reports (radiology/pathology/lab), clinical trial reports (ICH-E3, SAE, CSR), and patient documentation (SOAP, H&P, disc...

GitHub

alphafold-database

K-Dense-AI

Access AlphaFold 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.

GitHub

torchdrug

K-Dense-AI

PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development,...

GitHub

fda-database

K-Dense-AI

Query openFDA API for drugs, devices, adverse events, recalls, regulatory submissions (510k, PMA), substance identification (UNII), for FDA regulatory data analysis and safety research.

GitHub

clinvar-database

K-Dense-AI

Query NCBI ClinVar for variant clinical significance. Search by gene/position, interpret pathogenicity classifications, access via E-utilities API or FTP, annotate VCFs, for genomic medicine.

GitHub

scikit-bio

K-Dense-AI

Biological data toolkit. Sequence analysis, alignments, phylogenetic trees, diversity metrics (alpha/beta, UniFrac), ordination (PCoA), PERMANOVA, FASTA/Newick I/O, for microbiome analysis.

GitHub

protocolsio-integration

K-Dense-AI

Integration with protocols.io API for managing scientific protocols. This skill should be used when working with protocols.io to search, create, update, or publish protocols; manage protocol steps and materials...

GitHub

gtars

K-Dense-AI

High-performance toolkit for genomic interval analysis in Rust with Python bindings. Use when working with genomic regions, BED files, coverage tracks, overlap detection, tokenization for ML models, or fragment...

GitHub

pydeseq2

K-Dense-AI

Differential gene expression analysis (Python DESeq2). Identify DE genes from bulk RNA-seq counts, Wald tests, FDR correction, volcano/MA plots, for RNA-seq analysis.

GitHub

scientific-brainstorming

K-Dense-AI

Creative research ideation and exploration. Use for open-ended brainstorming sessions, exploring interdisciplinary connections, challenging assumptions, or identifying research gaps. Best for early-stage resear...

GitHub

simpy

K-Dense-AI

Process-based discrete-event simulation framework in Python. Use this skill when building simulations of systems with processes, queues, resources, and time-based events such as manufacturing systems, service o...

GitHub

pytdc

K-Dense-AI

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

GitHub

firstprinciples

danielmiessler

First principles analysis. USE WHEN first principles, fundamental, root cause, decompose. SkillSearch('firstprinciples') for docs.

GitHub

firstprinciples

danielmiessler

First principles analysis. USE WHEN first principles, fundamental, root cause, decompose. SkillSearch('firstprinciples') for docs.

GitHub

residues

parcadei

Problem-solving strategies for residues in complex analysis

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.

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