Repositories list

• chembl_assay_annotation

  Public
  Jupyter Notebook

  •

  MIT License

  •1•3•0•0•Updated Mar 27, 2026Mar 27, 2026

• chembl_webresource_client

  Public
  Official Python client for accessing ChEMBL API

  pythonrestchemistry+ 4

  pythonrestchemistrycheminformaticschemoinformaticsrest-clientchembl

  Python

  •

  Other

  •103•437•25•4•Updated Mar 24, 2026Mar 24, 2026

• FPSim2

  Public
  Simple package for fast molecular similarity searches

  pythonchemistrycheminformatics+ 2

  pythonchemistrycheminformaticsgpusimilarity-search

  Python

  •

  MIT License

  •22•166•2•1•Updated Mar 11, 2026Mar 11, 2026

• chemical_probes_lit

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Mar 4, 2026Mar 4, 2026

• GLaDOS-docs

  Public
  Repository for storing the source files of the new interface documentation. https://chembl.gitbook.io/chembl-interface-documentation/

  4•9•1•1•Updated Feb 27, 2026Feb 27, 2026

• presentations

  Public
  Public repository sharing the public presentations (talks, posters, articles etc) produced by the Chemical Biology Services

  0•2•0•0•Updated Feb 19, 2026Feb 19, 2026

• chembl-pk-parameter-regex

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jan 17, 2026Jan 17, 2026

• ChEMBL_Structure_Pipeline

  Public
  ChEMBL database structure pipelines

  Python

  •

  MIT License

  •43•237•6•4•Updated Nov 24, 2025Nov 24, 2025

• libRDChEBI

  Public
  Python

  •

  MIT License

  •2•0•2•0•Updated Oct 2, 2025Oct 2, 2025

• compound_target_pairs_dataset

  Public
  Automatic extraction of interacting compound-target pairs from ChEMBL.

  pythonchemistrycheminformatics+ 5

  pythonchemistrycheminformaticsdatasetchemoinformaticschembldrug-targetsdrug-target-interactions

  Python

  •

  Apache License 2.0

  •1•21•0•0•Updated Sep 23, 2025Sep 23, 2025

• chembl_multitask_model

  Public
  Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

  machine-learningchemistrycheminformatics

  machine-learningchemistrycheminformatics

  Python

  •

  MIT License

  •10•21•1•0•Updated Sep 20, 2025Sep 20, 2025

• EnsembleFlex

  Public
  EnsembleFlex - Flexibility Analysis of Structure Ensembles

  Python

  •

  MIT License

  •0•18•0•0•Updated Sep 10, 2025Sep 10, 2025

• cbl_migrator

  Public
  Migrates Oracle DBs to PostgreSQL, MySQL and SQLite

  Python

  •

  MIT License

  •2•7•0•0•Updated Sep 6, 2025Sep 6, 2025

• tractability_pipeline_v2

  Public
  Pipeline for assessing the tractability of potential targets (starting from Gene IDs)

  Python

  •

  MIT License

  •9•29•1•3•Updated Feb 9, 2025Feb 9, 2025

• potsim2

  Public
  PotSim2: Simple package to segment and compare protein potential grids

  Python

  •

  MIT License

  •1•2•0•0•Updated Jan 15, 2025Jan 15, 2025

• surechembl-data-client

  Public
  A collection of scripts for retrieving, storing, and querying SureChEMBL data.

  surechembl

  surechembl

  Python

  •

  MIT License

  •18•42•6•5•Updated Jul 11, 2024Jul 11, 2024

• ChEMBL_NTD-Markdown

  Public
  Markdown files for the new ChEMBL_NTD page: https://chembl.gitbook.io/chembl-ntd/

  4•4•0•0•Updated Jun 13, 2024Jun 13, 2024

• chembl_beaker

  Public
  RDKit wrapper

  Python

  •

  Other

  •23•50•1•1•Updated Apr 9, 2024Apr 9, 2024

• chembl_webservices_py3

  Public
  ChEMBL Web Services in Python 3

  Python

  •

  Apache License 2.0

  •4•4•3•1•Updated Feb 7, 2024Feb 7, 2024

• ChEMBL-Loader-Documentation

  Public
  A repository for the ChEMBL loader documentation as shown in gitbook. (https://chembl.gitbook.io/chembl-loader/)

  2•3•0•0•Updated Nov 8, 2023Nov 8, 2023

• surechembl-issues

  Public
  Public issue report repository for SureChEMBL

  0•1•4•0•Updated Sep 25, 2023Sep 25, 2023

• chemistry_service

  Public
  Python

  •0•1•0•0•Updated Mar 23, 2023Mar 23, 2023

• idg_patents_paper

  Public
  Perl

  •

  Apache License 2.0

  •0•1•1•0•Updated Feb 23, 2023Feb 23, 2023

• chembl_ws_2_es

  Public
  Tools to migrate from ChEMBL web services to Elastic Search

  Python

  •

  Apache License 2.0

  •1•1•0•4•Updated Dec 8, 2022Dec 8, 2022

• GLaDOS

  Public
  Web Interface for ChEMBL @ EMBL-EBI

  chemistrycheminformaticsmolecular-structures+ 5

  chemistrycheminformaticsmolecular-structureswebappdrug-discoverychemoinformaticschembldrug-targets

  JavaScript

  •

  Other

  •8•54•136•2•Updated Apr 22, 2022Apr 22, 2022

• of_conformal

  Public
  OpenFaaS function re-implementing https://doi.org/10.1186/s13321-018-0325-4 with LightGBM

  Python

  •

  Creative Commons Attribution 4.0 International

  •3•8•2•0•Updated Jan 18, 2022Jan 18, 2022

• training_notebooks

  Public
  notebook repository

  Jupyter Notebook

  •5•12•0•0•Updated Jan 17, 2022Jan 17, 2022

• chembl_core_db

  Public
  Python

  •

  Other

  •3•4•1•1•Updated Jun 10, 2021Jun 10, 2021

• sachem_elchem

  Public
  Sachem Elchem plugin for elasticsearch

  C

  •1•3•0•0•Updated Jul 7, 2020Jul 7, 2020

• mmv_train_image

  Public
  Python

  •3•2•0•0•Updated May 13, 2020May 13, 2020