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    46 repositories

    • smilesDrawer

      Public
      A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
      sciencechemistrybiology
      sciencechemistrybiologydata-visualizationjavascript-library
      JavaScript
      •
      MIT License
      •93•609•58•6•Updated Sep 10, 2026Sep 10, 2026

    • GDB-ML

      Public
      GDB-20 generation
      Python
      •
      MIT License
      •1•0•0•0•Updated Sep 2, 2026Sep 2, 2026

    • mqn-search

      Public
      Molecular quantum number search and benchmarking tools
      C++
      •0•0•0•0•Updated Jul 17, 2026Jul 17, 2026

    • ln65-stereoisomer-ML

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jul 3, 2026Jul 3, 2026

    • tmap

      Public
      A very fast visualization library for large, high-dimensional data sets.
      visualizationgraph-algorithmsgraphics
      visualizationgraph-algorithmsgraphicspython-libraryplottingvisualization-libraryvisualization-tools
      C++
      •
      MIT License
      •45•262•36•3•Updated Jun 1, 2026Jun 1, 2026

    • tmap2

      Public
      Tree-based visualization for high-dimensional data. Organizes similar items into interactive tree structures for any high-dimensional dataset.
      Jupyter Notebook
      •
      MIT License
      •7•0•0•0•Updated Jun 1, 2026Jun 1, 2026

    • Chelombus

      Public
      Chelombus: Streaming Product Quantization for large-scale clustering and visualization of molecular data (or other high-dimensional data)
      Python
      •
      MIT License
      •3•0•0•0•Updated May 10, 2026May 10, 2026

    • PPB3

      Public
      HTML
      •2•3•1•0•Updated Aug 21, 2025Aug 21, 2025

    • pdga

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Jun 25, 2025Jun 25, 2025

    • drfp

      Public
      An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
      Jupyter Notebook
      •
      MIT License
      •20•84•5•0•Updated Jun 1, 2025Jun 1, 2025

    • NPstereo

      Public
      Repository for the NPstereo chirality prediction tool
      Jupyter Notebook
      •
      MIT License
      •2•3•0•0•Updated Feb 14, 2025Feb 14, 2025

    • mapchiral

      Public
      Chiral version of the MinHashed Atom-Pair Fingerprint
      Python
      •
      Other
      •6•2•0•0•Updated Jan 16, 2025Jan 16, 2025

    • OpenNMT-py

      Public
      Python
      •
      MIT License
      •5•16•1•1•Updated Nov 25, 2024Nov 25, 2024

    • mxfp_python

      Public
      Open-source version of the MXFP fingerprint based on Python and the RDKit
      HTML
      •
      MIT License
      •1•2•0•0•Updated Sep 27, 2024Sep 27, 2024

    • MultiStepRetrosynthesisTTL

      Public
      Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
      chemistrysynthesistransformer-architecture
      chemistrysynthesistransformer-architecturebiocatalysisretrosynthesisretrosynthesis-reaction-pathway
      Python
      •
      Other
      •6•29•1•0•Updated Jul 2, 2024Jul 2, 2024

    • 10E60

      Public
      Jupyter Notebook
      •0•4•0•0•Updated May 30, 2024May 30, 2024

    • LLM_classifier

      Public
      Jupyter Notebook
      •2•7•1•0•Updated Mar 11, 2024Mar 11, 2024

    • lore

      Public
      WebGL engine for (big) data visualization.
      visualizationwebgldata-science
      visualizationwebgldata-sciencedatainteractive3d-engine
      JavaScript
      •
      MIT License
      •5•30•1•15•Updated Oct 26, 2023Oct 26, 2023

    • ML-PDGA-anticancer-peptides

      Public
      Jupyter Notebook
      •2•3•0•0•Updated Sep 25, 2023Sep 25, 2023

    • GPT3_classifier

      Public
      Jupyter Notebook
      •1•1•0•0•Updated Jul 13, 2023Jul 13, 2023

    • map4

      Public
      The MinHashed Atom Pair fingerprint of radius 2
      CSS
      •
      MIT License
      •31•125•10•1•Updated May 1, 2023May 1, 2023

    • alchemical_pairs

      Public
      HTML
      •1•4•0•0•Updated Mar 14, 2023Mar 14, 2023

    • faerun-python

      Public
      A python module for generating interactive views of chemical spaces.
      pythondata-sciencechemistry
      pythondata-sciencechemistrydata-visualizationplottingchemical-spaces
      HTML
      •
      MIT License
      •18•77•6•3•Updated Feb 19, 2023Feb 19, 2023

    • mhfp

      Public
      Molecular MHFP fingerprints for cheminformatics applications
      Python
      •
      MIT License
      •19•98•5•0•Updated Feb 16, 2023Feb 16, 2023

    • faerun

      Public
      Web-based visualization of large, high-dimensional datasets.
      JavaScript
      •
      MIT License
      •4•17•2•12•Updated Dec 2, 2022Dec 2, 2022

    • T25_analogs

      Public
      HTML
      •
      MIT License
      •0•0•0•0•Updated Oct 7, 2022Oct 7, 2022

    • pca

      Public
      The tool chain to create colored maps for chemical spaces using incremental PCA and binning.
      Python
      •0•4•0•3•Updated Jun 21, 2022Jun 21, 2022

    • LipidatedNPs

      Public
      Jupyter Notebook
      •
      MIT License
      •1•2•0•0•Updated Nov 21, 2021Nov 21, 2021

    • Coconut-TMAP-SVM

      Public
      HTML
      •
      MIT License
      •3•9•2•0•Updated Sep 21, 2021Sep 21, 2021

    • RAscore

      Public
      Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
      Python
      •
      MIT License
      •34•100•3•0•Updated Aug 25, 2021Aug 25, 2021
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