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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
scientific-computing
371

chemical-structure-analysis

Analyze chemical structures from compound names to retrieve SMILES, molecular formulas, molecular weight, and LogP values.

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

cross-species-genomics

Cross-Species Comparative Genomics - Compare genomes across species: Ensembl compara, alignment, gene trees, and NCBI taxonomy. Use this skill for comparative genomics tasks involving get info compara species sets get alignment region get genetree member symbol get taxonomy. Combines 4 tools from 2 SCP server(s).

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

protein-similarity-search

Protein Similarity Search - Search for similar proteins: extract sequence from PDB, search structures with FoldSeek, find homologs with STRING, and check UniProt. Use this skill for bioinformatics tasks involving extract pdb sequence foldseek search get best similarity hits between species search uniprotkb entries. Combines 4 tools from 3 SCP server(s).

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

drugsda-peptide-sampling

Generate new peptide molecules sampling from the input peptide sequence.

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

multiomics-integration

Multi-Omics Integration - Integrate multi-omics: gene expression, protein data, pathway enrichment, and metabolic pathways. Use this skill for multi-omics tasks involving get gene expression across cancers get uniprotkb entry by accession get functional enrichment kegg get. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
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