Repositories list

• smilesDrawer

  Public
  A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

  sciencechemistrybiology+ 2

  sciencechemistrybiologydata-visualizationjavascript-library

  JavaScript

  •

  MIT License

  •84•552•65•7•Updated Mar 22, 2026Mar 22, 2026

• Chelombus

  Public
  Chelombus: Streaming Product Quantization for large-scale clustering and visualization of molecular data (or other high-dimensional data)

  Python

  •

  MIT License

  •1•0•0•0•Updated Mar 11, 2026Mar 11, 2026

• PPB3

  Public
  HTML

  •3•3•0•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

  •19•81•4•0•Updated Jun 1, 2025Jun 1, 2025

• NPstereo

  Public
  Repository for the NPstereo chirality prediction tool

  Jupyter Notebook

  •

  MIT License

  •2•2•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

• tmap

  Public
  A very fast visualization library for large, high-dimensional data sets.

  visualizationgraph-algorithmsgraphics+ 4

  visualizationgraph-algorithmsgraphicspython-libraryplottingvisualization-libraryvisualization-tools

  C++

  •

  MIT License

  •45•249•37•2•Updated Nov 30, 2024Nov 30, 2024

• 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+ 3

  chemistrysynthesistransformer-architecturebiocatalysisretrosynthesisretrosynthesis-reaction-pathway

  Python

  •

  Other

  •6•27•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+ 3

  visualizationwebgldata-sciencedatainteractive3d-engine

  JavaScript

  •

  MIT License

  •5•30•1•15•Updated Oct 26, 2023Oct 26, 2023

• ML-PDGA-anticancer-peptides

  Public
  Jupyter Notebook

  •1•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

  •32•122•10•2•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+ 3

  pythondata-sciencechemistrydata-visualizationplottingchemical-spaces

  HTML

  •

  MIT License

  •18•76•6•3•Updated Feb 19, 2023Feb 19, 2023

• mhfp

  Public
  Molecular MHFP fingerprints for cheminformatics applications

  Python

  •

  MIT License

  •19•97•5•0•Updated Feb 16, 2023Feb 16, 2023

• faerun

  Public
  Web-based visualization of large, high-dimensional datasets.

  JavaScript

  •

  MIT License

  •4•16•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•8•2•0•Updated Sep 21, 2021Sep 21, 2021

• RAscore

  Public
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

  Python

  •

  MIT License

  •32•94•3•0•Updated Aug 25, 2021Aug 25, 2021

• PDGA-MAP4_AP

  Public
  Python

  •2•7•1•0•Updated Jun 30, 2021Jun 30, 2021

• MLpeptide

  Public
  Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

  Jupyter Notebook

  •

  MIT License

  •9•35•2•0•Updated Mar 19, 2021Mar 19, 2021

• CASP-and-dataset-performance

  Public
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

  synthesisdatasetsorganic-chemistry+ 4

  synthesisdatasetsorganic-chemistrycaspsynthesis-routescomputer-aided-drug-designretrosynthesis

  Jupyter Notebook

  •

  MIT License

  •15•48•0•0•Updated Mar 2, 2021Mar 2, 2021

• PeptideDesignGA

  Public
  Python

  •7•17•0•0•Updated Dec 13, 2020Dec 13, 2020