Repositories list

• rxn-onmt-models

  Public
  Training of OpenNMT-based RXN models

  pythonutilitieschemistry+ 4transformersreactionsopennmtrxn

  Python

  •

  MIT License

  •3•2•2•1•Updated Oct 30, 2024Oct 30, 2024

• rxn-onmt-utils

  Public
  OpenNMT-related utilities

  pythonutilitiestransformer+ 2opennmtrxn

  Python

  •

  MIT License

  •1•0•0•1•Updated Oct 30, 2024Oct 30, 2024

• multimodal-spectroscopic-dataset

  Public
  Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

  Jupyter Notebook

  •4•29•0•0•Updated Oct 23, 2024Oct 23, 2024

• rxnmapper

  Public
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

  chemistrytransformerreactions+ 3smilesrxnatom-mapping

  Python

  •

  MIT License

  •70•296•2•1•Updated Sep 19, 2024Sep 19, 2024

• rxnaamapper

  Public
  Reaction SMILES-AA mapping via language modelling

  Python

  •

  MIT License

  •3•29•0•0•Updated Sep 11, 2024Sep 11, 2024

• negative_learning

  Public
  Code for learning chemical reactions from negative chemical data with language models and reinforcement learning

  MIT License

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

• rxn-chemutils

  Public
  Chemistry-related Python utilities used in the RXN universe

  pythonutilitieschemistry+ 3utilsreactionsrxn

  Python

  •

  MIT License

  •2•23•3•0•Updated Jul 18, 2024Jul 18, 2024

• sac-action-extraction

  Public
  Extraction of single-atom catalyst synthesis actions with transformers.

  Python

  •

  MIT License

  •2•3•0•1•Updated Jul 16, 2024Jul 16, 2024

• rxn-ir-to-structure

  Public
  Predicting molecular structure from Infrared (IR) Spectra

  Python

  •

  MIT License

  •3•18•1•0•Updated Jun 6, 2024Jun 6, 2024

• rxn-metrics

  Public
  Metrics for RXN models

  pythonutilitieschemistry+ 3metricsreactionsrxn

  Python

  •

  MIT License

  •0•1•2•0•Updated May 27, 2024May 27, 2024

• rxn4chemistry

  Public
  Python wrapper for the IBM RXN for Chemistry API

  Python

  •

  MIT License

  •30•179•6•2•Updated May 21, 2024May 21, 2024

• clabot-config

  Public
  Config of cla-bot for the rxn4chemistry organization

  0•0•0•0•Updated Apr 9, 2024Apr 9, 2024

• nmr-to-structure

  Public
  Prediction molecular structure from NMR spectra

  Python

  •

  MIT License

  •5•23•0•1•Updated Mar 19, 2024Mar 19, 2024

• rxn-neb

  Public
  Implementation of NEB retrosynthesis

  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 29, 2024Feb 29, 2024

• rxn-availability

  Public
  Package for streamlining compound availability checks

  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 16, 2024Feb 16, 2024

• rxn-utilities

  Public
  General Python utilities commonly used in the RXN universe

  pythonutilitiesutils+ 1rxn

  Python

  •

  MIT License

  •0•7•0•0•Updated Feb 13, 2024Feb 13, 2024

• OpenNMT-py

  Public
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch

  Python

  •

  MIT License

  •2.2k•26•0•0•Updated Feb 9, 2024Feb 9, 2024

• rxn-models-for-polymerization

  Public
  RXN models for polymerization

  Apache License 2.0

  •0•1•0•0•Updated Jan 29, 2024Jan 29, 2024

• paragraph2actions

  Public
  Extraction of action sequences from experimental procedures

  Python

  •

  MIT License

  •11•40•0•0•Updated Oct 13, 2023Oct 13, 2023

• rxn-reaction-preprocessing

  Public
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

  processingdatachemistry+ 3reactionsrxnretrosynthesis

  Python

  •

  MIT License

  •0•9•4•0•Updated Sep 18, 2023Sep 18, 2023

• rxn-standardization

  Public
  Standardizing chemical compounds with language models

  Python

  •

  MIT License

  •0•7•0•0•Updated Jul 24, 2023Jul 24, 2023

• rxn_cluster_token_prompt

  Public
  Code to train high diversity retrosynthesis models with cluster token prompt

  Python

  •

  MIT License

  •3•5•0•0•Updated Dec 19, 2022Dec 19, 2022

• disconnection_aware_retrosynthesis

  Public
  Python

  •

  MIT License

  •2•30•0•0•Updated Nov 15, 2022Nov 15, 2022

• biocatalysis-model

  Public
  RXN for biochemical reactions

  Python

  •

  MIT License

  •14•65•2•0•Updated Oct 18, 2022Oct 18, 2022

• rxn_yields

  Public
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

  Jupyter Notebook

  •

  MIT License

  •25•112•5•2•Updated Aug 5, 2022Aug 5, 2022

• rxn-models

  Public
  Open-source RXN models page

  machine-learningnatural-language-processingchemistry+ 1rxn

  MIT License

  •0•2•0•0•Updated Jul 18, 2022Jul 18, 2022

• OChemR

  Public
  From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with well-established CNNs (RetinaNet and FasterRCNN also provided). The detections are then translated into text "OCR" or into SMILES. The direction of the reaction is learned and preserved into the output files.

  Jupyter Notebook

  •

  MIT License

  •5•3•0•0•Updated Jun 2, 2022Jun 2, 2022

• rxnfp

  Public
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

  chemical-reactionsreaction-atlasreaction-fingerprints

  HTML

  •

  MIT License

  •41•164•5•1•Updated Aug 12, 2021Aug 12, 2021

• smiles2actions

  Public
  Action sequence prediction for arbitrary chemical equations

  Python

  •

  MIT License

  •6•26•0•0•Updated Mar 29, 2021Mar 29, 2021