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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

Showing 433–456 of 830

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GitHub

report-generator

huifer

Generate professional drug discovery reports including target dossiers, competitive briefs, and Go/No-Go decision summaries. Use this skill when you need formatted reports for presentations, decision meetings,...

GitHub

structure-search

huifer

Structure-based similarity search and scaffold analysis for drug discovery. Use for lead hopping, scaffold morphing, and chemical space exploration. Keywords: similarity search, scaffold hopping, chemical spac...

GitHub

writing-papers

WarrenZhu050413

Create interactive HTML artifacts for academic papers using parallel subagent processing. Includes comprehensive pre-submission review checklist for paper quality assurance.

GitHub

memory-mcp

d-o-hub

Use and troubleshoot the Memory MCP server for episodic memory retrieval and pattern analysis. Use this skill when working with MCP server tools (query_memory, analyze_patterns, advanced_pattern_analysis), vali...

GitHub

bedrock-automated-reasoning

adaptationio

Amazon Bedrock Automated Reasoning for mathematical verification of AI responses against formal policy rules with up to 99% accuracy. Use when validating healthcare protocols, financial compliance, legal regula...

GitHub

multi-ai-research

adaptationio

Comprehensive research and analysis using Claude (subagents), Gemini CLI, and Codex CLI. Multi-perspective research with cross-verification, iterative refinement, and 100% citation coverage. Use for security an...

GitHub

lifesciences-graph-builder

donbr

Orchestrates life sciences APIs to build knowledge graphs using the Fuzzy-to-Fact protocol, combining MCPs for nodes and curl for edges, then persisting to Graphiti. This skill should be used when the user asks...

GitHub

lifesciences-proteomics

donbr

Queries protein databases (UniProt, STRING, BioGRID) via curl for protein lookups, protein-protein interactions, functional enrichment analysis, and cross-database ID mapping. This skill should be used when the...

GitHub

lifesciences-clinical

donbr

Queries clinical databases (Open Targets, ClinicalTrials.gov) via curl for target-disease associations, target tractability assessment, and clinical trial discovery. This skill should be used when the user asks...

GitHub

lifesciences-pharmacology

donbr

Queries pharmacology databases (ChEMBL, PubChem, DrugBank, IUPHAR) via curl for drug mechanisms, target identification, bioactivity profiling, and indication discovery. This skill should be used when the user a...

GitHub

lifesciences-crispr

donbr

Validates synthetic lethality claims from CRISPR knockout screens using BioGRID ORCS 5-phase workflow. This skill should be used when the user asks to "validate synthetic lethality", "query CRISPR essentiality...

GitHub

compliance-report-generator

euCann

Generate compliance reports from OSCAL assessment results, SSPs, and POA&Ms in various formats. Use this skill to create audit-ready documentation, executive summaries, and detailed compliance status reports.

GitHub

eda-research

l3wi

Component research and procurement. Search JLC for components, analyze datasheets, compare options, and document selections with rationale.

GitHub

patent-reviewer

RobThePCGuy

Expert system for reviewing utility patent applications against USPTO MPEP guidelines.

GitHub

redos-anti-pattern

igbuend

Security anti-pattern for Regular Expression Denial of Service (CWE-1333). Use when generating or reviewing code that uses regex for input validation, parsing, or pattern matching. Detects catastrophic backtrac...

GitHub

analyzing-research-documents

samjhecht

Extracts high-value insights from research documents, RCAs, design docs, and memos - filters aggressively to return only actionable information. Research equivalent of analyzing-implementations skill.

GitHub

pyopenms

hxk622

Complete mass spectrometry analysis platform. Use for proteomics workflows feature detection, peptide identification, protein quantification, and complex LC-MS/MS pipelines. Supports extensive file formats and...

GitHub

benchling-integration

hxk622

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

chembl-database

hxk622

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

GitHub

pdb-database

hxk622

Access RCSB PDB for 3D protein/nucleic acid structures. Search by text/sequence/structure, download coordinates (PDB/mmCIF), retrieve metadata, for structural biology and drug discovery.

GitHub

brenda-database

hxk622

Access BRENDA enzyme database via SOAP API. Retrieve kinetic parameters (Km, kcat), reaction equations, organism data, and substrate-specific enzyme information for biochemical research and metabolic pathway an...

GitHub

pubchem-database

hxk622

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

GitHub

protocolsio-integration

hxk622

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

pyhealth

hxk622

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...

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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