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Research

Scientific computing and academic tools.

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computational-chemistry
371

disease-compound-pipeline

Disease-Specific Compound Screening - Screen compounds for disease: get DLEPS score for disease relevance, predict ADMET, and check drug-likeness. Use this skill for drug discovery tasks involving calculate dleps score pred molecule admet calculate mol drug chemistry get compound by name. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

compound-to-drug-pipeline

Compound-to-Drug Analysis Pipeline - Full compound-to-drug pipeline: name-to-SMILES conversion, structure analysis, drug-likeness, and FDA drug lookup. Use this skill for drug development tasks involving NameToSMILES ChemicalStructureAnalyzer calculate mol drug chemistry get drug by name. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drug-target-identification

Drug Target Identification Pipeline - Identify drug targets for a disease by querying OpenTargets for associated targets, then retrieve detailed target info from ChEMBL and protein data from UniProt. Use this skill for drug discovery tasks involving get associated targets by disease efoId get target by name get general info by protein or gene name. Combines 3 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

chemical-safety-assessment

Chemical Safety Assessment - Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL. Use this skill for chemical safety tasks involving get general info by compound name get warnings and cautions by drug name pred molecule admet get compound structural alert. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

statistical-error-analysis

Statistical Error Analysis - Analyze measurement errors: absolute error, scientific notation, max value, mean square, and formatting. Use this skill for statistics tasks involving calculate absolute error convert to scientific notation calculate max value calculate mean square format scientific notation. Combines 5 tools from 1 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

researcher-ambiguity-gate

Use when the research goal, evaluation target, scope, resources, timeline, or decision criteria are ambiguous, conflicting, or not operationally testable.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

electrical-circuit-analysis

Electrical Circuit Analysis - Analyze electrical circuit: compute capacitance, convert resistance units, calculate total charge, and duty cycle. Use this skill for electrical engineering tasks involving convert resistance kOhm to Ohm calculate geometric term calculate absolute error. Combines 3 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

length-measurement

Length & Dimension Measurement - Precision length measurement: convert mm to m, calculate length plus width, area, and error. Use this skill for metrology tasks involving convert length mm to m calculate length plus width calculate area calculate absolute error. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

measurement-error-analysis

Analyze measurement errors, uncertainties, and statistical variations in experimental data for quality control.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

mobility-analysis

Charge Carrier Mobility Analysis - Analyze carrier mobility: calculate new mobility, compute vacuum permittivity, and error analysis. Use this skill for semiconductor physics tasks involving calculate new mobility calculate vacuum permittivity calculate absolute error calculate mean square. Combines 4 tools from 2 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

aliphatic-ring-analysis

Ring System Analysis - Analyze ring systems: count aliphatic carbocycles, analyze aromaticity, compute topology, and structure complexity. Use this skill for organic chemistry tasks involving GetAliphaticCarbocyclesNum AromaticityAnalyzer calculate mol topology calculate mol structure complexity. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

smiles-comprehensive-analysis

SMILES Comprehensive Analysis - Comprehensive SMILES analysis: validate, convert name, compute all molecular descriptors, and predict ADMET. Use this skill for cheminformatics tasks involving is valid smiles ChemicalStructureAnalyzer calculate mol basic info pred molecule admet. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

chembl-molecule-search

Search ChEMBL database for molecule information by name to retrieve bioactivity data and chemical structures.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

protein-property-comparison

Cross-Species Protein Comparison - Compare proteins across species: get orthologs from NCBI, compute properties for each, and compare similarity. Use this skill for comparative biology tasks involving get gene orthologs calculate protein sequence properties calculate smiles similarity get homology id. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

signal-processing

Signal Processing Analysis - Analyze signals: duty cycle, frequency range, electron wavelength, and measurement error analysis. Use this skill for signal processing tasks involving calculate duty cycle calculate frequency range electron wavelength calculate absolute error. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

protein-properties-calculation

Calculate comprehensive protein sequence properties including isoelectric point, molecular weight, hydrophobicity, and physicochemical parameters.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

thermal-analysis

Thermal & Heat Transfer Analysis - Analyze thermal system: calculate heat released, convert energy units, compute potential energy, and dynamic viscosity. Use this skill for thermal engineering tasks involving calculate heat released convert energy MeV to J calculate potential energy calculate dynamic viscosity. Combines 4 tools from 1 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

drugsda-prosst

Given a protein sequence and its structure, employ ProSST model to predict mutation effects and obtain the top-k mutated sequences.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

drugsda-linker-sampling

Generate new molecules sampling from the input two warhead fragments.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

drugsda-mol-properties

Calculate different types of molecular properties based on SMILES strings, covering basic physicochemical properties, hydrophobicity, hydrogen bonding capability, molecular complexity, topological structures, charge distribution, and custom complexity metrics, respectively.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

drug-metabolism-study

Drug Metabolism Study - Study drug metabolism: FDA metabolism data, ChEMBL metabolism records, PubChem compound data, and clinical pharmacology. Use this skill for drug metabolism tasks involving get metabolism by id get pharmacokinetics by drug name get compound by name get clinical pharmacology by drug name. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
scientific-computing
371

drugsda-data-valid

Check if the input protein sequence or molecule SMILES string is valid.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
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