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scientific-computing
1

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.

hxk622
hxk622
research
open
bioinformatics
1

histolab

Lightweight WSI tile extraction and preprocessing. Use for basic slide processing tissue detection, tile extraction, stain normalization for H&E images. Best for simple pipelines, dataset preparation, quick tile-based analysis. For advanced spatial proteomics, multiplexed imaging, or deep learning pipelines use pathml.

hxk622
hxk622
research
open
computational-chemistry
1

diagnosing-energy-models

Use this skill when troubleshooting OpenStudio or EnergyPlus energy models that fail to simulate, have geometry errors (intersecting surfaces, non-planar surfaces, story organization issues), need HVAC validation against Engineer of Record specifications, require LEED Appendix G baseline generation, or need systematic diagnostics for complex commercial building models. Handles model triage, geometry rebuild decisions, EOR specification mapping, and quality assurance for LEED compliance.

mbcoalson
mbcoalson
research
open
computational-chemistry
1

mol-ml

Machine learning workflows for molecular data. Use when building ML models with molecules, splitting datasets, selecting fingerprints for ML, avoiding data leakage, or doing scaffold-based train/test splits. Covers common pitfalls in molecular ML.

mcox3406
mcox3406
research
open
computational-chemistry
1

virtual-screening

Molecular docking and virtual screening for drug discovery. Use for screening compound libraries against protein targets, predicting binding affinities, and identifying lead candidates. Keywords: docking, virtual screening, molecular docking, binding affinity, lead identification

huifer
huifer
research
open
computational-chemistry
1

jlcpcb-component-finder

Search the JLCPCB electronic components database (~7 million parts) for hardware/electronics projects. Use when the user needs to: (1) Find electronic components (resistors, capacitors, inductors, ICs, connectors, diodes, transistors, MOSFETs, op-amps, microcontrollers, sensors, LEDs, etc.), (2) Look up specific part numbers, LCSC numbers (C-prefix), or manufacturer part numbers, (3) Find alternatives or equivalents for components, (4) Check component availability and stock at JLCPCB/LCSC, (5) Get component specifications (package type, footprint, description), (6) Search for parts for PCB assembly (PCBA) projects, (7) Find SMD or through-hole components, (8) Look up voltage regulators (LDO, linear, switching), audio jacks, connectors, or any other electronic parts. Keywords: JLCPCB, LCSC, electronic components, PCB parts, SMT assembly, BOM, bill of materials, component sourcing.

Takazudo
Takazudo
research
open
computational-chemistry
1

fairchild

Fairchild Semiconductor (now ON Semiconductor) MPN encoding patterns, package codes, and handler guidance. Use when working with Fairchild MOSFETs, transistors, diodes, or FairchildHandler.

Cantara
Cantara
research
open
computational-chemistry
1

cobrapy

Constraint-based metabolic modeling (COBRA). FBA, FVA, gene knockouts, flux sampling, SBML models, for systems biology and metabolic engineering analysis.

hxk622
hxk622
research
open
computational-chemistry
1

clinicaltrials-database

Query ClinicalTrials.gov via API v2. Search trials by condition, drug, location, status, or phase. Retrieve trial details by NCT ID, export data, for clinical research and patient matching.

hxk622
hxk622
research
open
computational-chemistry
1

mip-modeling-expert

Use when formulating mixed integer programming (MIP) models, handling discontinuous variables, modeling logical constraints (either-or, conditional), or linearizing nonlinear terms

sverzijl
sverzijl
research
open
computational-chemistry
1

heme-onc-consultant

Heme/Onc consultant: Rapid clinical decision support for hematology and oncology with multi-level analysis. Provides immediate guidance followed by deep adversarial validation, tumor board simulation with multiple specialties, evidence-based research, and risk-benefit analysis. Use for diagnostic dilemmas, treatment planning, complex cases, or when uncertain about clinical decisions in hematology/oncology.

ericbuess
ericbuess
research
open
computational-chemistry
1

reduce-crack-basics

Use when solving overdetermined algebraic/ODE/PDE systems with the CRACK package in REDUCE, especially for Lie symmetry determining equations; covers crack() usage, dependency declarations, batch vs interactive control, and interpreting solutions and case splits.

hinsley
hinsley
research
open
computational-chemistry
1

medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

hxk622
hxk622
research
open
scientific-computing
1

drugbank-database

Access and analyze comprehensive drug information from the DrugBank database including drug properties, interactions, targets, pathways, chemical structures, and pharmacology data. This skill should be used when working with pharmaceutical data, drug discovery research, pharmacology studies, drug-drug interaction analysis, target identification, chemical similarity searches, ADMET predictions, or any task requiring detailed drug and drug target information from DrugBank.

hxk622
hxk622
research
open
computational-chemistry
1

running-openstudio-models

Use this skill when working with OpenStudio 3.10 .osm models to adjust HVAC systems, equipment, thermal zones, schedules, or constructions, then run simulations to validate changes. Handles applying existing measures, running CLI simulations, and saving versioned model files. Delegates to diagnosing-energy-models for simulation failures and writing-openstudio-model-measures for custom measure creation. Includes BCL measure search and download.

mbcoalson
mbcoalson
research
open
computational-chemistry
1

kds

KDS (Daishinku Corporation) MPN encoding patterns, crystal and oscillator decoding, and handler guidance. Use when working with KDS timing devices (DSX, DST, DSO, DSB series).

Cantara
Cantara
research
open
computational-chemistry
1

admet-prediction

ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) prediction for drug candidates. Use for assessing drug-likeness, PK properties, and safety risks early in drug discovery. Keywords: ADMET, PK, toxicity, drug-likeness, DILI, hERG, bioavailability

huifer
huifer
research
open
computational-chemistry
1

safety-checklist

Robotics safety validation checklist for reviewing robot code and configurations. Use when reviewing URDF files, ROS 2 nodes, or any robotics content for safety issues.

zeeshan080
zeeshan080
research
open
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