Repositories list

• chemprop-transformer

  Public
  BioSim model with Conditional Variational Autoencoder

  ml-model

  Jupyter Notebook

  •

  MIT License

  •1•1•0•0•Updated Nov 26, 2024Nov 26, 2024

• pubchem-annotations-kg

  Public
  transforming the pubchem-annotations repo to an HDT

  Python

  •0•0•0•0•Updated Nov 21, 2024Nov 21, 2024

• pubchem-annotations

  Public
  Python

  •0•1•2•1•Updated Nov 21, 2024Nov 21, 2024

• SMRT

  Public
  Small Molecule Retention Time Dataset

  Dockerfile

  •

  MIT License

  •2•0•0•0•Updated Nov 12, 2024Nov 12, 2024

• zinc

  Public
  750M purchasable compounds with searchable analogs, 230M purchasable compounds in ready-to-dock, 3D formats

  brick

  Python

  •0•1•1•0•Updated Nov 10, 2024Nov 10, 2024

• ice

  Public
  Curated in vivo and in vitro test data, in silico toxicity predictions, chemical property data, and reference chemical lists

  brickniceatm

  Shell

  •0•1•0•1•Updated Nov 8, 2024Nov 8, 2024

• eutoxrisk-temposeq-kg

  Public
  Triple brick for the eutoxrisk asset

  Dockerfile

  •0•0•0•0•Updated Nov 5, 2024Nov 5, 2024

• eutoxrisk-temposeq

  Public
  Data from Biostudies EUToxRisk studies

  Python

  •1•0•3•2•Updated Nov 5, 2024Nov 5, 2024

• OpenStemDocs

  Public
  A collection of all open access peer reviewed publications.

  Python

  •0•1•7•0•Updated Nov 4, 2024Nov 4, 2024

• RiskDER

  Public
  Chemical Risk Data Evaluation Records

  Python

  •0•0•0•0•Updated Nov 2, 2024Nov 2, 2024

• pubchemrdf-kg

  Public
  The PubChem Compound, Substance, BioAssay databases in RDF format.

  brick

  Shell

  •0•1•0•0•Updated Oct 24, 2024Oct 24, 2024

• structured-sds

  Public
  Shell

  •0•0•0•0•Updated Oct 24, 2024Oct 24, 2024

• chemprop-llm

  Public
  Python

  •1•0•0•0•Updated Oct 14, 2024Oct 14, 2024

• openalex

  Public
  OpenAlex is a free index of the world's research ecosystem. It's made by OurResearch with support from Arcadia—a charitable fund of Lisbet Rausing and Peter Baldwin at openalex.org

  brick

  Python

  •0•2•0•0•Updated Oct 10, 2024Oct 10, 2024

• chemharmony

  Public
  integrated chemical-property-values from many source databases.

  data-integration

  Python

  •1•3•3•0•Updated Oct 3, 2024Oct 3, 2024

• therapeutic-target-database

  Public
  Shell

  •0•0•0•0•Updated Sep 14, 2024Sep 14, 2024

• guide-to-pharmacology

  Public
  Shell

  •0•0•1•0•Updated Sep 14, 2024Sep 14, 2024

• biobricks

  Public
  BioBricks makes loading data from biological datasets and databases easy. Python and R interfaces, data version control, and an API for pulling datasets that have been converted to easy-to-use formats.

  python-package

  Python

  •

  MIT License

  •2•5•15•2•Updated Sep 14, 2024Sep 14, 2024

• chembl

  Public
  Manually curated database of bioactive molecules with drug-like properties

  bioinformaticsbrick

  Python

  •0•2•3•0•Updated Sep 14, 2024Sep 14, 2024

• compait

  Public
  Data for an acute inhalation toxicity modeling challenge.

  Dockerfile

  •0•0•0•0•Updated Sep 13, 2024Sep 13, 2024

• cpdat

  Public
  49k chemicals categorized by usage or function in 16k consumer products (e.g. shampoo, soap)

  brickepacomputational-toxicology+ 1comptox

  Python

  •0•1•0•0•Updated Sep 11, 2024Sep 11, 2024

• stitch

  Public
  Chemical-Protein Interaction Networks

  Shell

  •0•1•0•0•Updated Sep 1, 2024Sep 1, 2024

• pubtator

  Public
  Python

  •0•0•1•0•Updated Aug 23, 2024Aug 23, 2024

• ctgov-kg

  Public
  Shell

  •0•0•0•0•Updated Aug 23, 2024Aug 23, 2024

• PurificationDB

  Public
  Protein purification is a critical step for structural studies, proteomics, and drug discovery. To perform a successful purification, one must carefully choose the conditions that preserve protein structure and function.

  brick

  Shell

  •0•1•1•0•Updated Aug 16, 2024Aug 16, 2024

• tox24

  Public
  Python

  •0•0•0•0•Updated Aug 12, 2024Aug 12, 2024

• biorxiv

  Public
  Shell

  •0•0•0•0•Updated Aug 6, 2024Aug 6, 2024

• tsar

  Public
  TSAR

  MIT License

  •0•0•0•0•Updated Aug 1, 2024Aug 1, 2024

• pubchem

  Public
  PubChem is a database of chemical molecules and their activities against biological assays.

  brick

  R

  •0•1•4•0•Updated Aug 1, 2024Aug 1, 2024

• brick-template

  Public template
  Shell

  •3•1•0•1•Updated Jul 31, 2024Jul 31, 2024