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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

imc-tuning-rules

benchflow-ai

Calculate PI/PID controller gains using Internal Model Control (IMC) tuning rules for first-order systems.

GitHub

rdkit

benchflow-ai

Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows w...

GitHub

pubchem-database

benchflow-ai

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

GitHub

attack-tree-construction

rmyndharis

Build comprehensive attack trees to visualize threat paths. Use when mapping attack scenarios, identifying defense gaps, or communicating security risks to stakeholders.

GitHub

pycse

jkitchin

Python computations in science and engineering (pycse) - helps with scientific computing tasks including nonlinear regression, uncertainty quantification, design of experiments (DOE), Latin hypercube sampling,...

GitHub

weather-pollen

clawdbot

Weather and pollen reports for any location using free APIs. Get current conditions, forecasts, and pollen data.

GitHub

gemini-deep-research

clawdbot

Perform complex, long-running research tasks using Gemini Deep Research Agent. Use when asked to research topics requiring multi-source synthesis, competitive analysis, market research, or comprehensive technic...

GitHub

nextflow-development

anthropics

Run nf-core bioinformatics pipelines (rnaseq, sarek, atacseq) on sequencing data. Use when analyzing RNA-seq, WGS/WES, or ATAC-seq data—either local FASTQs or public datasets from GEO/SRA. Triggers on nf-core,...

GitHub

clinical-trial-protocol-skill

anthropics

Generate clinical trial protocols for medical devices or drugs. This skill should be used when users say "Create a clinical trial protocol", "Generate protocol for [device/drug]", "Help me design a clinical stu...

GitHub

instrument-data-to-allotrope

anthropics

Convert laboratory instrument output files (PDF, CSV, Excel, TXT) to Allotrope Simple Model (ASM) JSON format or flattened 2D CSV. Use this skill when scientists need to standardize instrument data for LIMS sys...

GitHub

swot-pestle-analysis

Prorise-cool

Strategic environmental analysis using SWOT, PESTLE, and Porter's Five Forces. Creates structured assessments with Mermaid visualizations for competitive positioning and strategic planning.

GitHub

pdbe-api

pemsley

Query the PDBe (Protein Data Bank in Europe) REST API and Solr search API from within Coot to access structure metadata, validation data, revision history, and search capabilities

GitHub

coot-rdkit

pemsley

RDKit molecular manipulation and visualization within Coot's Python environment. Use when working with Coot and need to (1) Create RDKit molecules from Coot monomers, (2) Modify molecular structures (e.g., atom...

GitHub

coot-refinement

pemsley

Best practices for protein structure refinement and validation in Coot. Use when performing (1) Residue refinement operations, (2) Model building and fitting, (3) Rotamer fixing, (4) Scripted/automated refineme...

GitHub

coot-validation

pemsley

Comprehensive structure validation combining model-to-map analysis and unmodeled density detection

GitHub

claude-scientific-skills

Microck

Comprehensive collection of 128+ ready-to-use scientific skills for Claude enabling research across biology, chemistry, medicine, genomics, and advanced analysis domains.

GitHub

packmol

aiskillstore

This skill should be used when the user asks to "create a packmol input", "pack molecules with packmol", "solvate a protein", "build an initial configuration", "setup molecular dynamics", or discusses molecular...

GitHub

attack-tree-construction

aiskillstore

Build comprehensive attack trees to visualize threat paths. Use when mapping attack scenarios, identifying defense gaps, or communicating security risks to stakeholders.

GitHub

reasoning-inductive

aiskillstore

Extract patterns and generalizations from multiple observations. Use when detecting recurring themes, building predictive rules, or identifying systemic behaviors from accumulated data. Produces validated patte...

GitHub

reasoningbank-adaptive-learning-with-agentdb

aiskillstore

Implement ReasoningBank adaptive learning with AgentDB for trajectory tracking, verdict judgment, memory distillation, and pattern recognition to build self-learning agents that improve decision-making through...

GitHub

firstprinciples

Steffen025

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

GitHub

competitive-research

korallis

Research competitors, analyze market positioning, identify differentiators, and understand competitive landscape to inform product strategy and positioning. Use when researching competitors, analyzing features,...

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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