Repositories list

• smartsrx

  Public
  The home of the SMARTS-RX project

  Python

  •

  Apache License 2.0

  •0•13•0•0•Updated Nov 14, 2025Nov 14, 2025

• QSARtuna

  Public
  Jupyter Notebook

  •0•1•0•0•Updated Nov 13, 2025Nov 13, 2025

• REINVENT4

  Public

  MolecularAI/REINVENT4’s past year of commit activity
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

  reinforcement-learningaideep-learning+ 11chemistrycheminformaticsmlneural-networksdrug-discoverytransfer-learningdrug-design+ 4

  Python

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  Apache License 2.0

  •175•608•1•0•Updated Nov 7, 2025Nov 7, 2025

• maize-contrib

  Public

  MolecularAI/maize-contrib’s past year of commit activity
  Contributed and additional nodes for maize

  Python

  •

  Apache License 2.0

  •9•17•2•0•Updated Nov 4, 2025Nov 4, 2025

• thianthrenation_prediction

  Public

  MolecularAI/thianthrenation_prediction’s past year of commit activity
  Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions

  Python

  •

  Apache License 2.0

  •0•2•1•0•Updated Sep 18, 2025Sep 18, 2025

• nnaa_synthesizability

  Public
  Jupyter Notebook

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  Apache License 2.0

  •0•3•0•0•Updated Aug 22, 2025Aug 22, 2025

• aizynthmodels

  Public
  Repository for training, evaluating and using synthesis prediction models

  Python

  •

  Apache License 2.0

  •1•8•0•0•Updated Aug 13, 2025Aug 13, 2025

• precedent_finder

  Public
  Python

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  Apache License 2.0

  •0•2•0•0•Updated Aug 13, 2025Aug 13, 2025

• uq4dd

  Public

  MolecularAI/uq4dd’s past year of commit activity
  UQ4DD: Uncertainty Quantification for Drug Discovery

  deep-learningdrug-discoveryuncertainty-quantification+ 2probability-calibrationmolecular-property-prediction

  Python

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  Apache License 2.0

  •1•15•0•0•Updated Aug 4, 2025Aug 4, 2025

• reaction_utils

  Public
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

  Python

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  Apache License 2.0

  •17•82•2•1•Updated Jul 10, 2025Jul 10, 2025

• aizynthfinder

  Public
  A tool for retrosynthetic planning

  cheminformaticsneural-networksmonte-carlo-tree-search+ 3chemical-reactionsastrazenecareaction-informatics

  Python

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  MIT License

  •156•737•12•6•Updated Jul 3, 2025Jul 3, 2025

• Reinvent

  Public archive
  reinforcement-learningcheminformaticsneural-networks+ 3transfer-learningdenovo-designastrazeneca

  Python

  •

  Apache License 2.0

  •112•363•1•0•Updated May 24, 2025May 24, 2025

• SMILES-RL

  Public archive
  Python

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  Apache License 2.0

  •6•19•0•0•Updated May 15, 2025May 15, 2025

• TorchMMFF94

  Public
  Python

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  Apache License 2.0

  •0•9•0•0•Updated Apr 17, 2025Apr 17, 2025

• Chemformer

  Public
  Python

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  Apache License 2.0

  •52•277•9•2•Updated Apr 8, 2025Apr 8, 2025

• route-distances

  Public
  Tools and routines to calculate distances between synthesis routes and to cluster them.

  cheminformaticsclusteringastrazeneca

  Python

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  MIT License

  •5•27•0•1•Updated Apr 7, 2025Apr 7, 2025

• maize

  Public
  A graph-based workflow manager for computational chemistry pipelines

  Python

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  Apache License 2.0

  •5•68•6•1•Updated Mar 27, 2025Mar 27, 2025

• PepINVENT

  Public
  Python

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  Apache License 2.0

  •5•53•5•0•Updated Mar 20, 2025Mar 20, 2025

• reaction-graph-link-prediction

  Public
  Python

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  Apache License 2.0

  •3•16•0•0•Updated Sep 30, 2024Sep 30, 2024

• exahustive_search_mol2mol

  Public
  Python

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  Apache License 2.0

  •2•12•0•0•Updated Sep 27, 2024Sep 27, 2024

• PaRoutes

  Public
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

  Python

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  Apache License 2.0

  •12•83•0•0•Updated Aug 5, 2024Aug 5, 2024

• aizynthtrain

  Public
  Tools to train synthesis prediction models

  Python

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  Apache License 2.0

  •11•28•3•0•Updated May 29, 2024May 29, 2024

• pysmilesutils

  Public
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)

  Python

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  Apache License 2.0

  •17•83•0•1•Updated May 23, 2024May 23, 2024

• reinforcement-learning-active-learning

  Public
  Python

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  Apache License 2.0

  •1•11•0•0•Updated Apr 15, 2024Apr 15, 2024

• transformer_rl

  Public
  Evaluation of Reinforcement Learning in Transformer-based Molecular Design

  Python

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  Apache License 2.0

  •1•10•0•0•Updated Mar 11, 2024Mar 11, 2024

• reinvent-scoring

  Public archive
  Python

  •

  Apache License 2.0

  •18•11•0•0•Updated Jun 13, 2023Jun 13, 2023

• MMP_project

  Public archive
  Code for paper

  machine-learningdrug-designqsar+ 3matched-molecular-pairnon-additive-effectsqsar-models

  Jupyter Notebook

  •

  Apache License 2.0

  •1•5•0•0•Updated Mar 17, 2023Mar 17, 2023

• reinvent-scoring-gpflow

  Public archive
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".

  Python

  •

  Apache License 2.0

  •0•2•0•0•Updated Mar 17, 2023Mar 17, 2023

• reinvent-hitl

  Public archive
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".

  Python

  •

  Apache License 2.0

  •7•23•0•0•Updated Mar 17, 2023Mar 17, 2023

• Icolos

  Public archive
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

  Python

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  Apache License 2.0

  •15•55•5•0•Updated Mar 16, 2023Mar 16, 2023