Computerchemie

Agent Skills für molekulare Simulationen, Wirkstoffforschung und chemische Analyse durchsuchen

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23.258 Ergebnisse

healthcare-cdss-patterns

臨床意思決定支援システム（CDSS）パターン、医学的推論、およびエビデンスベースの実装。

Sprache des Skill-Inhalts: Englisch

healthcare-cdss-patterns

Clinical Decision Support System (CDSS) development patterns. Drug interaction checking, dose validation, clinical scoring (NEWS2, qSOFA), alert severity classification, and integration into EMR workflows. Use when building clinical decision support — drug interaction checks, dose validation, clinical scoring, or alert severity.

Sprache des Skill-Inhalts: Englisch

evaluating-llms-harness

NousResearch/hermes-agent

lm-eval-harness: benchmark LLMs (MMLU, GSM8K, etc.).

Sprache des Skill-Inhalts: Englisch

NousResearch/hermes-agent

Fast vector similarity search at billion scale.

Sprache des Skill-Inhalts: Englisch

NousResearch/hermes-agent

DSPy: declarative LM programs, auto-optimize prompts, RAG.

Sprache des Skill-Inhalts: Englisch

NousResearch/hermes-agent

Drug discovery: ChEMBL search, drug-likeness, interactions.

Sprache des Skill-Inhalts: Englisch

pinecone-research

NousResearch/hermes-agent

Agent RAG and long-term memory with Pinecone.

Sprache des Skill-Inhalts: Englisch

fs-notebook-tabs

nexu-io/open-design

A computer-science capstone: an on-device ML keyboard that predicts next words privately — problem, method, evaluation, and defense answers. Built as a decision-grade coursework defense deck for professor, defense committee.

Sprache des Skill-Inhalts: Englisch

nexu-io/open-design

GLSL shader techniques for ray marching, fluid simulation, particle systems, and procedural generation. Useful for hero visuals and motion stills.

Sprache des Skill-Inhalts: Englisch

ruview-advanced-sensing

Advanced RuView capabilities — RuvSense multistatic sensing (attention-weighted fusion, geometric diversity, persistent field model), cross-viewpoint fusion across multiple nodes, RF tomography (ISTA L1 solver, voxel grids), longitudinal biomechanics drift, pre-movement intention signals, adversarial signal detection, and multistatic mesh security hardening. Use for research-grade or multi-node deployments.

Sprache des Skill-Inhalts: Englisch

ruview-applications

Run RuView sensing applications — presence/occupancy, breathing & heart rate, activity & fall detection, 17-keypoint pose estimation (WiFlow), sleep monitoring & apnea screening, environment mapping, Mass Casualty Assessment (MAT), and the 3D point-cloud fusion demo. Use when someone wants to actually *do* something with a working RuView setup.

Sprache des Skill-Inhalts: Englisch

Set up and run RuView mmWave / FMCW radar sensing — ESP32-C6 + Seeed MR60BHA2 (60 GHz, heart rate / breathing rate / presence) and HLK-LD2410 (24 GHz, presence + distance), plus mmWave↔WiFi-CSI sensor fusion (48-byte fused vitals, MR60BHA2/LD2410 auto-detect, v0.5.0+). Use when the deployment includes a millimetre-wave radar alongside or instead of WiFi CSI.

Sprache des Skill-Inhalts: Englisch

Vector search via embeddings_* (large-scale HNSW) and ruvllm_hnsw_* (WASM router for ≤11 hot patterns), with RaBitQ 1-bit quantization for 32× memory reduction

Sprache des Skill-Inhalts: Englisch

cli-anything-unimol-tools

HKUDS/CLI-Anything

Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.

Sprache des Skill-Inhalts: Englisch

cli-anything-unimol-tools

HKUDS/CLI-Anything

Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Uses the Adaptyv Bio Foundry API and Python SDK to design protein characterization experiments, estimate costs, submit sequences, monitor laboratory progress, and retrieve results. Applies to Adaptyv Foundry, its target catalog, binding screening and affinity assays, thermostability, expression, fluorescence, epitope binning, and enzyme activity workflows, including code using adaptyv or FoundryClient.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Runs Cantera homogeneous chemical reactors and evaluates ignition delay with mechanism provenance, conservation checks, and numerical refinement. Use for combustion kinetics, closed adiabatic ideal-gas constant-volume or constant-pressure ignition, temperature histories, or mechanism-specific ignition-delay comparisons.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Runs reproducible CellProfiler microscopy pipelines for nuclear segmentation, cell counts, and per-object fluorescence measurements. Supports image/channel manifests, headless batch execution, segmentation overlays, and measurement QC for 2D fluorescence assays.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

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 low-level circuit design. For IBM hardware use qiskit; for quantum ML with autodiff use pennylane; for physics simulations use qutip.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Builds molecular property prediction and MoleculeNet workflows with DeepChem, including SMILES featurization, scaffold or grouped holdouts, masked labels, graph models and explicit pretrained encoder transfer. Used for ADMET, toxicity, solubility and chemistry ML when DeepChem data/model contracts and scientific validation are needed.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Retrieves and analyzes Cancer Dependency Map (DepMap) release data, including CRISPR Chronos gene effects, cancer model annotations, omics biomarkers, and PRISM drug sensitivity. Supports cancer-selective dependency, co-essentiality, and candidate synthetic-lethality analyses with release-aware identifiers and statistical checks.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Predicts protein-small-molecule binding poses with DiffDock and DiffDock-L from PDB or sequence plus SMILES/SDF/MOL2. Covers batch docking, pose triage, confidence interpretation, and validation. Use for molecular docking and virtual-screening pose generation, not binding-affinity prediction.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Plans, configures, inspects, restarts, and analyzes bounded FluidSim computational-fluid-dynamics simulations with explicit numerical-validity and HPC safety checks. Use for FluidSim solver selection, parameter review, FFT/MPI setup, output diagnostics, or restart compatibility.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Analyzes pooled CRISPR screen FASTQ reads and guide-count matrices with MAGeCK, validates guide libraries and contrasts, measures replicate and library QC, and produces gene hit rankings with effect sizes and FDR. Use for new knockout, CRISPRi, or CRISPRa screen analysis, enrichment or depletion contrasts, and MAGeCK count/test workflows; existing public dependency-score lookup belongs to DepMap.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Applies medicinal chemistry filters for compound triage, using drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and the medchem query language for library filtering.

Sprache des Skill-Inhalts: Englisch

molecular-dynamics

K-Dense-AI/scientific-agent-skills

Runs and analyzes molecular dynamics simulations with OpenMM and MDAnalysis. Sets up protein/small molecule systems, defines force fields, runs energy minimization and production MD, and analyzes trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Processes calibrated one-dimensional complex NMR free-induction decays with nmrglue into phased spectra, peak candidates, and signed integration regions. Use for raw 1D NMR processing, ppm-axis verification, apodization, Fourier transformation, manual phasing, baseline correction, or reproducible spectral integration.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Performs Particle Image Velocimetry (PIV) analysis with OpenPIV. Use when extracting velocity fields from PIV image pairs, analyzing fluid dynamics or flow visualization experiments, cross-correlating interrogation windows, validating and replacing spurious PIV vectors, or computing vorticity, strain rate, and turbulence statistics from measured velocity fields.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Pharmacokinetic and pharmacodynamic modelling and simulation - non-compartmental analysis, compartmental and population PK, PK/PD and exposure-response, TMDD, PBPK orientation, bioequivalence, allometric scaling and first-in-human dose, drug interaction prediction, and Bayesian therapeutic drug monitoring. Use when analysing concentration-time data, deriving exposure metrics, fitting PK or PD models, or evaluating dosing regimens. Triggers include "pharmacokinetics", "pharmacodynamics", "PK/PD", "NCA", "non-compartmental", "AUC", "Cmax", "lambda z", "half-life", "clearance", "volume of distribution", "compartmental model", "population PK", "popPK", "NONMEM", "nlmixr2", "Pharmpy", "Monolix", "exposure-response", "Emax", "EC50", "indirect response", "effect compartment", "TMDD", "PBPK", "bioequivalence", "RSABE", "ABEL", "allometric scaling", "first-in-human", "MABEL", "drug-drug interaction", "DDI", "ICH M12", "concentration-QTc", "therapeutic drug monitoring", "MIPD", and "dosing regimen".

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Designs and audits PCR and RT-qPCR primers with Primer3, explicit thermodynamic conditions, reference-based off-target amplification searches, and traceable sequence coordinates. Use for designing primer pairs, checking existing primers, exon-junction or isoform-specific assays, variant masking, cloning tails, multiplex compatibility, and interpreting Primer-BLAST results. Includes bounded local in-silico PCR and BLAST screening; distinguishes computational candidates from experimentally validated assays.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Computes finite-temperature CALPHAD equilibria, phase fractions, and phase compositions from thermodynamic TDB databases using pycalphad. Use for alloy phase stability, equilibrium temperature sweeps, tie lines, lever-rule checks, or reproducible phase-fraction calculations with explicit components and mole-fraction conditions.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Simulate and audit closed and open quantum-system models with QuTiP 5, including deterministic, trajectory, steady-state, spectral, and phase-space workflows. Use for local quantum-dynamics work where physical assumptions, dimensions, and numerical convergence must be explicit.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

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.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. Ideal for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure.

Sprache des Skill-Inhalts: Englisch

K-Dense-AI/scientific-agent-skills

Simulates biochemical kinetic models from SBML or Antimony with Tellurium and libRoadRunner, checks model units, compares deterministic parameter perturbations, and exports and replays SBML plus SED-ML COMBINE archives. Use for reaction-network time courses, kinetic parameters, concentration dynamics and reproducible simulation experiments; steady-state constraint-based metabolic flux analysis belongs to cobrapy.

Sprache des Skill-Inhalts: Englisch

use-vishot-with-capacitor

Capture deterministic Capacitor application screens with Vishot. Use when the selected Vishot target is a Capacitor app and Codex must capture its locally served WebView at mobile dimensions or distinguish WebView evidence from native-shell evidence.

Sprache des Skill-Inhalts: Englisch

use-vishot-with-electron

Capture deterministic Electron windows with Vishot. Use when the selected Vishot target is an Electron application and Codex must identify, prepare, and capture one or more renderer windows without relying on window creation order or agent-browser.

Sprache des Skill-Inhalts: Englisch

pixijs-scene-particle-container

Use this skill when rendering thousands of lightweight sprites in PixiJS v8. Covers ParticleContainer with Particle instances, addParticle/removeParticle, particleChildren array, dynamicProperties (vertex, position, rotation, uvs, color), boundsArea, roundPixels, update, inherited alpha/tint/blendMode from ancestors. Triggers on: ParticleContainer, Particle, IParticle, addParticle, particleChildren, dynamicProperties, boundsArea, particle effects, particle alpha, particle tint, fade particles, constructor options, ParticleContainerOptions, ParticleOptions.

Sprache des Skill-Inhalts: Englisch

digital-forensics

zhaoxuya520/reverse-skill

Use for authorized digital forensics including memory dumps, disk timelines, PCAP investigation, artifact triage, and IR evidence preservation.

Sprache des Skill-Inhalts: Chinesisch

zhaoxuya520/reverse-skill

Use for authorized security assessment of LLM applications and AI agents, including prompt injection, tool abuse, RAG exposure, memory poisoning, and model supply-chain risks.

Sprache des Skill-Inhalts: Chinesisch

malware-analysis

zhaoxuya520/reverse-skill

Use when analyzing suspected malware through static, dynamic, and behavioral techniques, including IOC extraction, YARA or Sigma rules, sandboxing, and anti-analysis behavior.

Sprache des Skill-Inhalts: Chinesisch

zhaoxuya520/reverse-skill

Use for authorized OT/ICS security assessment covering Purdue model zoning, PLC/SCADA exposure, industrial protocol discovery, and safe passive-first evaluation.

Sprache des Skill-Inhalts: Chinesisch

zhaoxuya520/reverse-skill

Use for authorized RF/SDR security research including signal identification, replay feasibility study in shielded labs, and wireless protocol analysis outside classic Wi-Fi.

Sprache des Skill-Inhalts: Mehrsprachig

embedding-strategies

wshobson/agents

Select and optimize embedding models for semantic search and RAG applications. Use when choosing embedding models, implementing chunking strategies, or optimizing embedding quality for specific domains.

Sprache des Skill-Inhalts: Englisch

anthropics/claude-plugins-official

Solve competition math problems (IMO, Putnam, USAMO, AIME) with adversarial verification that catches the errors self-verification misses. Activates when asked to 'solve this IMO problem', 'prove this olympiad inequality', 'verify this competition proof', 'find a counterexample', 'is this proof correct', or for any problem with 'IMO', 'Putnam', 'USAMO', 'olympiad', or 'competition math' in it. Uses pure reasoning (no tools) — then a fresh-context adversarial verifier attacks the proof using specific failure patterns, not generic 'check logic'. Outputs calibrated confidence — will say 'no confident solution' rather than bluff. If LaTeX is available, produces a clean PDF after verification passes.

Sprache des Skill-Inhalts: Englisch

analyzing-campaign-attribution-evidence

mukul975/Anthropic-Cybersecurity-Skills

Systematically evaluate cyber-campaign evidence to attribute an operation to a threat actor, using the Diamond Model and Analysis of Competing Hypotheses (ACH) to weigh infrastructure overlaps, TTP consistency, malware code similarity, and timing/language artifacts into confidence-weighted attribution assessments. Use when an incident investigation needs a defensible attribution confidence level.

Sprache des Skill-Inhalts: Englisch