rxn4chemistry

biocatalysis-model

RXN for biochemical reactions

paragraph2actions

Extraction of action sequences from experimental procedures

rxn-chemutils

Chemistry-related Python utilities used in the RXN universe

rxn-reaction-preprocessing

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

rxn-utilities

General Python utilities commonly used in the RXN universe

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API

rxn_yields

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).

rxnaamapper

Reaction SMILES-AA mapping via language modelling

rxnfp

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).

rxnmapper

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).

rxn4chemistry/rxnmapper

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).

rxn4chemistry/rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API

rxn4chemistry/rxnfp

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).

rxn4chemistry/rxn_yields

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).

rxn4chemistry/biocatalysis-model

RXN for biochemical reactions

rxn4chemistry/paragraph2actions

Extraction of action sequences from experimental procedures

rxn4chemistry/rxnaamapper

Reaction SMILES-AA mapping via language modelling

rxn4chemistry/disconnection_aware_retrosynthesis

rxn4chemistry/OpenNMT-py

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

rxn4chemistry/smiles2actions

Action sequence prediction for arbitrary chemical equations

rxn4chemistry/rxn-chemutils

Chemistry-related Python utilities used in the RXN universe

rxn4chemistry/multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

rxn4chemistry/nmr-to-structure

Prediction molecular structure from NMR spectra

rxn4chemistry/rxn-ir-to-structure

Predicting molecular structure from Infrared (IR) Spectra

rxn4chemistry/rxn-reaction-preprocessing

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

rxn4chemistry/rxn-standardization

Standardizing chemical compounds with language models

rxn4chemistry/rxn-utilities

General Python utilities commonly used in the RXN universe

rxn4chemistry/rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt

rxn4chemistry/OChemR

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.

rxn4chemistry/sac-action-extraction

Extraction of single-atom catalyst synthesis actions with transformers.

rxn4chemistry/rxn-models

Open-source RXN models page

rxn4chemistry/rxn-onmt-models

Training of OpenNMT-based RXN models

rxn4chemistry/rxn-metrics

Metrics for RXN models

rxn4chemistry/rxn-models-for-polymerization

RXN models for polymerization

rxn4chemistry/clabot-config

Config of cla-bot for the rxn4chemistry organization

rxn4chemistry/rxn-onmt-utils

OpenNMT-related utilities

rxn4chemistry/negative_learning

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

rxn4chemistry/rxn-availability

Package for streamlining compound availability checks

rxn4chemistry/rxn-neb

Implementation of NEB retrosynthesis