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Chemistry

Molecular modeling and reactions.

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computational-chemistry
32

rdkit

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 with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.

lifangda
lifangda
research
open
computational-chemistry
32

diffdock

Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

lifangda
lifangda
research
open
computational-chemistry
31

tune-mjcf

Guidance for optimizing MuJoCo MJCF model files for simulation performance while maintaining numerical accuracy. This skill should be used when tuning physics simulation parameters, optimizing MuJoCo XML configurations, or balancing speed vs accuracy tradeoffs in robotics simulations.

letta-ai
letta-ai
research
open
computational-chemistry
31

regex-log

Guidance for constructing complex regular expressions that extract and validate data from log files. This skill applies when building regex patterns to parse log entries with requirements like IP address validation, date extraction, boundary conditions, and selecting specific occurrences (first/last). Use this skill when the task involves creating regex for log parsing with multiple validation constraints.

letta-ai
letta-ai
research
open
computational-chemistry
31

open-targets-search

Search Open Targets drug-disease associations with natural language queries. Target validation powered by Valyu semantic search.

yorkeccak
yorkeccak
research
open
computational-chemistry
31

drug-discovery-search

End-to-end drug discovery platform combining ChEMBL compounds, DrugBank, targets, and FDA labels. Natural language powered by Valyu.

yorkeccak
yorkeccak
research
open
computational-chemistry
31

parzival-save-insight

Save a Parzival insight or learning to Qdrant for cross-session memory

Hidden-History
Hidden-History
research
open
computational-chemistry
31

parzival-save-insight

Save a Parzival insight or learning to Qdrant for cross-session memory

Hidden-History
Hidden-History
research
open
computational-chemistry
28

rice

RICE prioritization scoring initiatives by Reach, Impact, Confidence, and Effort. Use for feature prioritization, roadmap planning, or when comparing initiatives objectively.

neurofoo
neurofoo
research
open
computational-chemistry
26

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: miljø, environment, pesticide, pesticid, nitrogen, kvælstof, BNBO, wetlands, vådomr, soil, jord, biodiversity

Klimabevaegelsen
Klimabevaegelsen
research
open
computational-chemistry
24

torch-geometric

Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.

lifangda
lifangda
research
open
computational-chemistry
17

pm-prioritization

Feature prioritization frameworks - RICE scoring, ICE scoring, and Opportunity Solution Trees.

majesticlabs-dev
majesticlabs-dev
research
open
computational-chemistry
16

dqmc-parameter-scans

Set up systematic DQMC parameter studies across temperature, interaction strength U, or chemical potential mu. Use when doing temperature sweeps, phase diagram calculations, or any grid of simulations.

edwnh
edwnh
research
open
computational-chemistry
16

dqmc-analyze

Extract physical observables with error estimates from completed DQMC simulations. Use when computing density, double occupancy, spin correlations, structure factors, or any measured quantity from simulation data.

edwnh
edwnh
research
open
computational-chemistry
13

model-evaluation-benchmark

Automated reproduction of comprehensive model evaluation benchmarks following the Benchmark Suite V3. Auto-activates for model benchmarking, comparison evaluation, or performance testing between AI models.

rysweet
rysweet
research
open
computational-chemistry
13

llm-council

Multi-model consensus using Karpathy LLM Council pattern for critical decisions

DNYoussef
DNYoussef
research
open
computational-chemistry
13

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. Expert in multi-modal detection, insurance risk modeling, and reinsurance data pipelines. Activate on "fire detection", "wildfire risk", "roof inspection", "hail damage", "thermal analysis", "Gaussian Splatting", "3DGS", "insurance inspection", "defensible space", "property assessment", "catastrophe modeling", "NDVI", "fuel load". NOT for general drone flight control, SLAM, path planning, or sensor fusion (use drone-cv-expert), GPU shader development (use metal-shader-expert), or generic object detection without inspection context (use clip-aware-embeddings).

erichowens
erichowens
research
open
computational-chemistry
13

mcp-context-optimizer

Optimize MCP tool context loading through progressive disclosure and hierarchical indexing. Use when working with large MCP tool sets (e.g., Miyabi's 172 tools) to prevent context window bloat. Triggers include "find tool", "search mcp", "tool lookup", "which tool", "context optimization", or when dealing with many MCP tools.

ShunsukeHayashi
ShunsukeHayashi
research
open
computational-chemistry
11

skill-model-checker

Research and develop semantic theories using ModelChecker with Z3 SMT solver. Define operators, adjust frame constraints, create examples, run tests, and report findings. Invoke with /mc or when working with model-checker, semantic theories, or Z3 constraints.

benbrastmckie
benbrastmckie
research
open
computational-chemistry
9

effect-regex

Expert regex pattern generation, optimization, testing, and explanation using deterministic AST-based construction. Use when user needs to create, test, optimize, or understand regex patterns, parse CLI commands, validate inputs, or build complex text matching patterns.

PaulJPhilp
PaulJPhilp
research
open
computational-chemistry
8

multimodal-medical-imaging

Analyzes medical images (X-ray, MRI, CT) using multimodal LLMs to identify anomalies and generate reports.

mdbabumiamssm
mdbabumiamssm
research
open
computational-chemistry
8

dismech-references

Skill for validating and repairing evidence references in the dismech knowledge base. Use this skill when working with evidence items in disorder YAML files, validating that snippet text matches PubMed abstracts, and repairing misquoted or fabricated evidence. Critical for ensuring scientific accuracy and preventing AI hallucinations.

monarch-initiative
monarch-initiative
research
open
computational-chemistry
8

dismech-terms

Skill for adding and validating ontology term references in the dismech knowledge base. This skill should be used when working with disorder YAML files that need ontology term annotations (HPO for phenotypes, CL for cell types, GO for biological processes, MONDO for diseases, UBERON for anatomical entities). Use this skill when adding phenotype_term, cell_types term, biological_processes term, or other ontology-bound fields to disorder files.

monarch-initiative
monarch-initiative
research
open
computational-chemistry
8

isms

ISMS-P 인증 준비 지원. 항목 조회, 체크리스트 생성, 이행 계획 수립.

ssiumha
ssiumha
research
open
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