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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

veterinary-clinical

Ai-Whisperers

Comprehensive veterinary medicine knowledge for clinical tools including drug dosages, diagnosis codes, vaccine schedules, lab reference ranges, and species-specific guidance. Use when building or improving cli...

GitHub

lab-integration

Ai-Whisperers

Laboratory equipment integration patterns for veterinary clinics including IDEXX, HL7/FHIR message parsing, lab result normalization, and reference range handling. Use when building lab integration features.

GitHub

rfd3-reference

polaires

RFdiffusion3 protein design reference. Use when working with RFD3, contigs, symmetry, hotspots, fixed atoms, RASA conditioning, H-bond conditioning, or Foundry API. Covers all input parameters, design types, an...

GitHub

bindcraft-reference

polaires

BindCraft protein binder design reference. Use when working with AF2 backpropagation, binder design, interface optimization, PyRosetta metrics, design filtering, or comparing with RFdiffusion approaches.

GitHub

ligandmpnn-reference

polaires

LigandMPNN sequence design reference. Use when working with LigandMPNN, ProteinMPNN, sequence design, amino acid biasing, fixed residues, temperature, side chain packing, or membrane protein design.

GitHub

deep-research

RBozydar

Perform comprehensive research using the diffusion research loop - parallel worker agents, iterative gap detection, and structured synthesis. Use when you need thorough, multi-perspective research with citation...

GitHub

clause-mapper

Dami-Randle

Map LogiDocs features to ISO standard clauses and vice versa. Use when the user asks to "map clauses", "ISO coverage", "which clause", "compliance mapping", or needs to understand how platform features align wi...

GitHub

research-planner

yeheng

Create detailed research plans by decomposing structured prompts into subtopics, search strategies, and agent deployment configurations. Extracted from Phase 2 of research-executor for standalone planning capab...

GitHub

goap-orchestrator

do-ops885

Central Goal-Oriented Action Planning orchestrator that plans and executes clinical analysis pipelines

GitHub

risk-assessment

do-ops885

Synthesizes lesion data and historical cases into a comprehensive risk profile using WebLLM SmolLM2

GitHub

mip-verify

gjohnsx

Phase 6 of MIP pipeline - Verify all quotes against source text, validate quantitative claims, and generate the appendix with sample annotations.

GitHub

research-and-incorporate

loriensleafs

Research external topics, create comprehensive analysis, determine project applicability, and incorporate learnings into Brain memory system. Transforms knowledge into searchable, actionable project context.

GitHub

validation-suite

merciless-creations

Full simulation validation workflow. Run comprehensive checks comparing simulation output to NFL statistical targets across all categories.

GitHub

prostate-cancer-calculator

kstawiski

Clinical decision support for prostate cancer: risk stratification (NCCN/EAU/CAPRA), LNI prediction (Briganti/Roach), PSADT/BCR assessment, salvage RT planning, and Polish NFZ drug programmes (B.56 for apalutam...

GitHub

b56-prostate-cancer-programme

kstawiski

Polish NFZ drug programme B.56 for prostate cancer (ICD-10 C61). Use when helping clinicians with patient qualification, drug selection, dosing, monitoring, or follow-up for mHSPC, nmCRPC, or mCRPC treatment wi...

GitHub

investigation-cycle

Rwb3n

HAIOS Investigation Cycle for structured research and discovery. Use when starting or resuming an investigation. Guides HYPOTHESIZE->EXPLORE->CONCLUDE workflow with phase-specific tooling.

GitHub

input-normalizer

tito-gh

3つの入力モード(薬剤起点/PICO起点/CQ起点)を統一フォーマットに変換し、 後続のRWD研究企画スキルが利用できる構造化データを生成する。

GitHub

evidence-scout

tito-gh

指定薬剤・適応・国・データベース特性に基づき、PubMed/Web検索で先行RWD研究・RCT・ガイドラインを調査し、 エビデンスランドスケープを要約する。JMDC/MDV等クレームDBとの差別化観点を必ず含める。

GitHub

ehr-advantage-designer

tito-gh

当社EHR-RWDの強み(経過記録テキスト、臨床サマリー、検査値)を最大限活用する 研究デザインを設計する。クレームDB(JMDC/MDV)では不可能な研究要素を具体化。

GitHub

lucy-ngsanitize

steinbeck

AI-assisted sanitization of Bruker NMR datasets for blind CASE studies. Removes compound identity from metadata while preserving spectroscopic data for valid CASE evaluation.

GitHub

lucy-ngcase

steinbeck

Full de novo structure elucidation - skip dereplication and solve the structure from NMR correlations. Use when dereplication returned no matches, the compound is known to be novel, or you want to solve the str...

GitHub

lucy-ng

steinbeck

Computer-Assisted Structure Elucidation (CASE) for organic natural products using NMR spectroscopy. Use when the user asks to identify an unknown compound from NMR data, perform structure elucidation, analyze H...

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