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

Python wrapper for the IBM RXN for Chemistry API

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).

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).

biocatalysis-model

RXN for biochemical reactions

paragraph2actions

Extraction of action sequences from experimental procedures

rxnaamapper

Reaction SMILES-AA mapping via language modelling

disconnection_aware_retrosynthesis

OpenNMT-py

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

smiles2actions

Action sequence prediction for arbitrary chemical equations

rxn-chemutils

Chemistry-related Python utilities used in the RXN universe

rxn-ir-to-structure

Predicting molecular structure from Infrared (IR) Spectra

nmr-to-structure

Prediction molecular structure from NMR spectra

rxn-reaction-preprocessing

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

rxn-standardization

Standardizing chemical compounds with language models

rxn-utilities

General Python utilities commonly used in the RXN universe

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt

sac-action-extraction

Extraction of single-atom catalyst synthesis actions with transformers.

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.

rxn-models

Open-source RXN models page

rxn-onmt-models

Training of OpenNMT-based RXN models

rxn-metrics

Metrics for RXN models

rxn-models-for-polymerization

RXN models for polymerization

clabot-config

Config of cla-bot for the rxn4chemistry organization

rxn-onmt-utils

OpenNMT-related utilities

multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

rxn-availability

Package for streamlining compound availability checks

rxn-neb

Implementation of NEB retrosynthesis