Repositories list

• FPSim2

  Public
  Simple package for fast molecular similarity searches

  pythonchemistrycheminformatics+ 2gpusimilarity-search

  Python

  •

  MIT License

  •19•115•4•0•Updated Dec 25, 2024Dec 25, 2024

• chembl_multitask_model

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

  chemistrycheminformaticsmachine-learning

  Python

  •9•14•0•0•Updated Dec 18, 2024Dec 18, 2024

• GLaDOS-docs

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

  3•8•0•0•Updated Dec 11, 2024Dec 11, 2024

• libRDChEBI

  Public
  Python

  •

  MIT License

  •1•0•3•0•Updated Sep 11, 2024Sep 11, 2024

• ChEMBL_Structure_Pipeline

  Public
  ChEMBL database structure pipelines

  Python

  •

  MIT License

  •38•197•5•2•Updated Sep 3, 2024Sep 3, 2024

• cbl_migrator

  Public
  Migrates Oracle DBs to PostgreSQL, MySQL and SQLite

  Python

  •

  MIT License

  •2•7•0•1•Updated Sep 3, 2024Sep 3, 2024

• unichem2index

  Public
  Queries Unichem's DB and Indexes the structure data into an Elasticsearch Index

  unichem

  Go

  •

  MIT License

  •1•1•0•0•Updated Jul 25, 2024Jul 25, 2024

• tractability_pipeline_v2

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

  Python

  •

  MIT License

  •8•20•0•2•Updated Jul 22, 2024Jul 22, 2024

• surechembl-data-client

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

  surechembl

  Python

  •

  MIT License

  •17•36•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

  •24•49•1•1•Updated Apr 9, 2024Apr 9, 2024

• compound_target_pairs_dataset

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

  pythonchemistrycheminformatics+ 5datasetchemoinformaticschembldrug-targetsdrug-target-interactions

  Python

  •

  Apache License 2.0

  •0•12•0•0•Updated Mar 28, 2024Mar 28, 2024

• chembl_webresource_client

  Public
  Official Python client for accessing ChEMBL API

  restchemistrycheminformatics+ 4chemoinformaticsrest-clientchemblpython

  Python

  •

  Other

  •93•382•25•1•Updated Feb 26, 2024Feb 26, 2024

• chembl_webservices_py3

  Public
  ChEMBL Web Services in Python 3

  Python

  •

  Apache License 2.0

  •4•4•2•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•2•0•Updated Sep 25, 2023Sep 25, 2023

• chemistry_service

  Public
  Python

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

• potsim2

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

  Python

  •

  MIT License

  •0•2•0•0•Updated Feb 28, 2023Feb 28, 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+ 5webappdrug-discoverychemoinformaticschembldrug-targets

  JavaScript

  •

  Other

  •6•47•140•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•7•2•0•Updated Jan 18, 2022Jan 18, 2022

• notebooks

  Public
  notebook repository

  Jupyter Notebook

  •4•10•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•2•0•0•Updated Jul 7, 2020Jul 7, 2020

• mmv_train_image

  Public
  Python

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

• structure_pipeline_binder

  Public
  Jupyter Notebook

  •1•1•0•0•Updated Feb 24, 2020Feb 24, 2020

• tractability_pipeline

  Public archive
  Replaced by: https://github.com/chembl/tractability_pipeline_v2

  Python

  •

  MIT License

  •3•5•0•0•Updated Nov 20, 2019Nov 20, 2019

• ModifiedNB

  Public
  Popular cheminformatics Naïve Bayes model implemented in scikit-learn

  Python

  •

  MIT License

  •7•7•0•0•Updated Nov 15, 2019Nov 15, 2019

• Unichem-Documentation

  Public
  1•1•0•0•Updated Nov 8, 2019Nov 8, 2019