Repositories list

• tmap

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

  visualizationgraph-algorithmsgraphics+ 4python-libraryplottingvisualization-libraryvisualization-tools

  C++

  •29•212•32•3•Updated Oct 3, 2024Oct 3, 2024

• mapchiral

  Public
  Chiral version of the MinHashed Atom-Pair Fingerprint

  Python

  •

  Other

  •4•0•0•0•Updated Sep 27, 2024Sep 27, 2024

• mxfp_python

  Public
  Open-source version of the MXFP fingerprint based on Python and the RDKit

  HTML

  •

  MIT License

  •1•0•0•0•Updated Sep 27, 2024Sep 27, 2024

• NPstereo

  Public
  Repository for the NPstereo chirality prediction tool

  Jupyter Notebook

  •

  MIT License

  •1•0•0•0•Updated Sep 19, 2024Sep 19, 2024

• smilesDrawer

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

  sciencechemistrybiology+ 2data-visualizationjavascript-library

  JavaScript

  •

  MIT License

  •71•445•77•18•Updated Jul 29, 2024Jul 29, 2024

• MultiStepRetrosynthesisTTL

  Public
  Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

  chemistrysynthesistransformer-architecture+ 3biocatalysisretrosynthesisretrosynthesis-reaction-pathway

  Python

  •

  Other

  •5•17•0•0•Updated Jul 2, 2024Jul 2, 2024

• OpenNMT-py

  Public
  Python

  •

  MIT License

  •6•13•1•1•Updated Jul 2, 2024Jul 2, 2024

• 10E60

  Public
  Jupyter Notebook

  •0•0•0•0•Updated May 30, 2024May 30, 2024

• LLM_classifier

  Public
  Jupyter Notebook

  •1•6•1•0•Updated Mar 11, 2024Mar 11, 2024

• lore

  Public
  WebGL engine for (big) data visualization.

  visualizationwebgldata-science+ 3datainteractive3d-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

• drfp

  Public
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

  Jupyter Notebook

  •

  MIT License

  •17•61•3•0•Updated Sep 2, 2023Sep 2, 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•107•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.

  data-sciencechemistrydata-visualization+ 3pythonplottingchemical-spaces

  HTML

  •

  MIT License

  •17•75•6•2•Updated Feb 19, 2023Feb 19, 2023

• mhfp

  Public
  Molecular MHFP fingerprints for cheminformatics applications

  Python

  •

  MIT License

  •18•85•5•0•Updated Feb 16, 2023Feb 16, 2023

• faerun

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

  JavaScript

  •

  MIT License

  •3•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

  •2•7•1•0•Updated Sep 21, 2021Sep 21, 2021

• RAscore

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

  Python

  •

  MIT License

  •30•79•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

  •8•30•1•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.

  synthesisorganic-chemistrysynthesis-routes+ 4computer-aided-drug-designretrosynthesisdatasetscasp

  Jupyter Notebook

  •

  MIT License

  •15•45•0•0•Updated Mar 2, 2021Mar 2, 2021

• PeptideDesignGA

  Public
  Python

  •7•14•0•0•Updated Dec 13, 2020Dec 13, 2020

• MAP4-Chemical-Space-of-NPAtlas

  Public
  The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application

  Jupyter Notebook

  •1•5•0•0•Updated Sep 1, 2020Sep 1, 2020

• webMolCS

  Public
  1•5•1•1•Updated Jul 16, 2020Jul 16, 2020

• RingBreaker

  Public
  Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intended as supplementary material to the published paper.

  Python

  •

  MIT License

  •5•11•0•0•Updated May 25, 2020May 25, 2020