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Science Comp.

Simulation and numerical analysis.

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scientific-computing
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research-lookup

Multi-provider research lookup supporting Gemini Deep Research (60-min comprehensive analysis) and Perplexity Sonar (fast web-grounded research). Intelligently routes between providers based on research mode and query complexity. Supports balanced mode for optimal quality/time tradeoff.

flight505
flight505
research
open
scientific-computing
1

research-and-synthesis

Fetch and summarize authoritative external sources into actionable guidance. EXCLUSIVE to researcher agent.

mgkyawzayya
mgkyawzayya
research
open
scientific-computing
1

research-deep-dive

Systematic deep research through discovery sources, vault, and web - refine query, collect papers, analyze, synthesize findings into comprehensive markdown report.

acertainKnight
acertainKnight
research
open
scientific-computing
1

hmdb-database

Access Human Metabolome Database (220K+ metabolites). Search by name/ID/structure, retrieve chemical properties, biomarker data, NMR/MS spectra, pathways, for metabolomics and identification.

hxk622
hxk622
research
open
scientific-computing
1

clinvar-database

Query NCBI ClinVar for variant clinical significance. Search by gene/position, interpret pathogenicity classifications, access via E-utilities API or FTP, annotate VCFs, for genomic medicine.

hxk622
hxk622
research
open
scientific-computing
1

diffdock

Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

hxk622
hxk622
research
open
scientific-computing
1

rowan

Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.

hxk622
hxk622
research
open
scientific-computing
1

gget

Fast CLI/Python queries to 20+ bioinformatics databases. Use for quick lookups: gene info, BLAST searches, AlphaFold structures, enrichment analysis. Best for interactive exploration, simple queries. For batch processing or advanced BLAST use biopython; for multi-database Python workflows use bioservices.

hxk622
hxk622
research
open
scientific-computing
1

cellxgene-census

Query the CELLxGENE Census (61M+ cells) programmatically. Use when you need expression data across tissues, diseases, or cell types from the largest curated single-cell atlas. Best for population-scale queries, reference atlas comparisons. For analyzing your own data use scanpy or scvi-tools.

hxk622
hxk622
research
open
scientific-computing
1

ensembl-database

Query Ensembl genome database REST API for 250+ species. Gene lookups, sequence retrieval, variant analysis, comparative genomics, orthologs, VEP predictions, for genomic research.

hxk622
hxk622
research
open
scientific-computing
1

biopython

Comprehensive molecular biology toolkit. Use for sequence manipulation, file parsing (FASTA/GenBank/PDB), phylogenetics, and programmatic NCBI/PubMed access (Bio.Entrez). Best for batch processing, custom bioinformatics pipelines, BLAST automation. For quick lookups use gget; for multi-service integration use bioservices.

hxk622
hxk622
research
open
scientific-computing
1

geo-database

Access NCBI GEO for gene expression/genomics data. Search/download microarray and RNA-seq datasets (GSE, GSM, GPL), retrieve SOFT/Matrix files, for transcriptomics and expression analysis.

hxk622
hxk622
research
open
scientific-computing
1

go-db-query

Skills for querying Gene Ontology annotation databases in DuckDB format. Use this for queries about GO annotations, genes, terms, evidence codes, or taxonomic relationships in GO-DB databases (db/*.ddb files). Particularly useful for hierarchical queries using closure tables to find genes annotated to terms and their descendants.

cmungall
cmungall
research
open
scientific-computing
1

pytdc

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

hxk622
hxk622
research
open
scientific-computing
1

opentargets-database

Query Open Targets Platform for target-disease associations, drug target discovery, tractability/safety data, genetics/omics evidence, known drugs, for therapeutic target identification.

hxk622
hxk622
research
open
scientific-computing
1

chembl-database

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

hxk622
hxk622
research
open
scientific-computing
1

gene-database

Query NCBI Gene via E-utilities/Datasets API. Search by symbol/ID, retrieve gene info (RefSeqs, GO, locations, phenotypes), batch lookups, for gene annotation and functional analysis.

hxk622
hxk622
research
open
scientific-computing
1

deepchem

Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

hxk622
hxk622
research
open
scientific-computing
1

clinpgx-database

Access ClinPGx pharmacogenomics data (successor to PharmGKB). Query gene-drug interactions, CPIC guidelines, allele functions, for precision medicine and genotype-guided dosing decisions.

hxk622
hxk622
research
open
scientific-computing
1

pyopenms

Complete mass spectrometry analysis platform. Use for proteomics workflows feature detection, peptide identification, protein quantification, and complex LC-MS/MS pipelines. Supports extensive file formats and algorithms. Best for proteomics, comprehensive MS data processing. For simple spectral comparison and metabolite ID use matchms.

hxk622
hxk622
research
open
scientific-computing
1

pysam

Genomic file toolkit. Read/write SAM/BAM/CRAM alignments, VCF/BCF variants, FASTA/FASTQ sequences, extract regions, calculate coverage, for NGS data processing pipelines.

hxk622
hxk622
research
open
scientific-computing
1

gtars

High-performance toolkit for genomic interval analysis in Rust with Python bindings. Use when working with genomic regions, BED files, coverage tracks, overlap detection, tokenization for ML models, or fragment analysis in computational genomics and machine learning applications.

hxk622
hxk622
research
open
scientific-computing
1

alphafold-database

Access AlphaFold 200M+ AI-predicted protein structures. Retrieve structures by UniProt ID, download PDB/mmCIF files, analyze confidence metrics (pLDDT, PAE), for drug discovery and structural biology.

hxk622
hxk622
research
open
scientific-computing
1

uniprot-database

Direct REST API access to UniProt. Protein searches, FASTA retrieval, ID mapping, Swiss-Prot/TrEMBL. For Python workflows with multiple databases, prefer bioservices (unified interface to 40+ services). Use this for direct HTTP/REST work or UniProt-specific control.

hxk622
hxk622
research
open
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