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bioservices
【数据与研究】Provides a Python interface to bioinformatics services including UniProt, KEGG, ChEMBL, Reactome, QuickGO, and UniChem. Used for cross-database protein annotation, pathway retrieval, chemical identifier mapping, and integrated biological data workflows with BioServices.
cantera
【效率与协作】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.
marine-carbonate-chemistry
【数据与研究】Solves seawater carbonate chemistry with PyCO2SYS for chemical oceanography, ocean acidification, and marine carbon-cycle research. Use for paired total alkalinity, dissolved inorganic carbon, pH, or seawater pCO2/fCO2 measurements; carbonate speciation; aragonite and calcite saturation; Revelle factors; lab-to-in-situ temperature and pressure correc…
molfeat
【效率与协作】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.
pybamm
【数据与研究】Simulates lithium-ion battery charge, discharge and rest experiments with PyBaMM, records parameter-set provenance, checks mesh and solver sensitivity, and compares predicted voltage curves with measured cycling data. Use for SPM or DFN electrochemical battery modeling, C-rate protocols, voltage cutoffs, parameter studies and numerical validation of …
tellurium
【数据与研究】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-st…
extractables-leachables-analyzer
【设计与创意】E&L study design and data analysis skill for chemical characterization of medical devices
reactive-hazards-analyzer
【数据与研究】Reactive chemical hazards analysis skill for thermal stability, incompatibility, and runaway reaction assessment
reactor-designer
【设计与创意】Chemical reactor design skill for sizing, configuration selection, and performance optimization
wastewater-optimization
【开发与工程】Specialized skill for biological and physical-chemical wastewater treatment process optimization with activated sludge modeling, nutrient removal, aeration efficiency, and energy minimization.
surface-analysis
【数据与研究】Skill for surface composition, chemical state, and topography analysis including XPS depth profiling, AFM imaging, and contact angle measurements
cvd-pvd-process-controller
【开发与工程】Chemical/Physical Vapor Deposition skill for thin film and nanostructure deposition optimization
raman-spectroscopy-analyzer
【开发与工程】Raman spectroscopy skill for molecular fingerprinting, structural characterization, and chemical identification of nanomaterials
xps-surface-analyzer
【数据与研究】X-ray Photoelectron Spectroscopy analysis skill for surface composition, chemical state, and depth profiling
tooluniverse-chemical-safety
【数据与研究】Chemical safety and toxicology assessment integrating ADMET-AI predictions, CTD toxicogenomics, PubChemTox experimental data, GHS/IARC hazard classification, and exposure-context analysis. Use for chemical hazard identification, occupational/consumer-product toxicity, dose-response evaluation, and acute (LD50) vs chronic toxicity assessment. Distingu…
tooluniverse-natural-product-dereplication
【数据与研究】Dereplicate a putative natural product and assign its chemical taxonomy. Use to answer "is [compound] a known natural product", "what microbe/organism produces [compound]", "what chemical class is [compound]", "dereplicate this metabolite (by formula/exact mass/InChIKey/SMILES)", or "classify this molecule into ChemOnt". Searches NPAtlas for known mi…
tooluniverse-adverse-outcome-pathway
【数据与研究】Map environmental and industrial chemicals to adverse outcome pathways (AOPs) — molecular initiating event to organ-level toxicity. Uses AOPWiki, GHS classification, IARC carcinogen status, and LD50 data. Use for environmental/industrial chemical risk assessment, regulatory-grade hazard characterization, and AOP stressor mapping. Distinct from drug-s…
tooluniverse-chemical-compound-retrieval
【数据与研究】Retrieve chemical compound data from PubChem and ChEMBL with disambiguation, cross-referencing, and stereochemistry handling. Use for resolving compound names to SMILES/InChI/CID/ChEMBL IDs (including OPSIN deterministic IUPAC-name-to-structure parsing), fetching molecular properties, distinguishing isomers/stereo forms, and cross-validating identity…