rxn4chemistry/rxn-chemutils

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Created over 2 years ago
Updated 4 months ago

rxn4chemistry/rxn-chemutils

rxn4chemistry

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Chemistry-related Python utilities used in the RXN universe

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).

Jupyter Notebook

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

smiles2actions

Action sequence prediction for arbitrary chemical equations

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-utilities

General Python utilities commonly used in the RXN universe

rxn-standardization

Standardizing chemical compounds with language models

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt

multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

sac-action-extraction

Extraction of single-atom catalyst synthesis actions with transformers.

rxn-onmt-models

Training of OpenNMT-based RXN models

rxn-models

Open-source RXN models page

rxn-models-for-polymerization

RXN models for polymerization

rxn-metrics

Metrics for RXN models