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  1. chembl/FPSim2 chembl/FPSim2 Public

    Simple package for fast molecular similarity searches

    Python 137 22

  2. chembl/ChEMBL_Structure_Pipeline chembl/ChEMBL_Structure_Pipeline Public

    ChEMBL database structure pipelines

    Python 209 41

  3. RDKitMinimalLib.jl RDKitMinimalLib.jl Public

    RDKitMinimalLib wrapper for the Julia programming language

    Julia 25 2

  4. chembl/chembl_multitask_model chembl/chembl_multitask_model Public

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

    Python 17 10

  5. chembl_gen_check chembl_gen_check Public

    Simple package for rapid verification of the existence of scaffolds, generic scaffolds or ring systems in ChEMBL structures

    Python 1

  6. chembl/potsim2 chembl/potsim2 Public

    PotSim2: Simple package to segment and compare protein potential grids

    Python 2 1