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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 APIrxnfp
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 reactionsparagraph2actions
Extraction of action sequences from experimental proceduresrxnaamapper
Reaction SMILES-AA mapping via language modellingdisconnection_aware_retrosynthesis
smiles2actions
Action sequence prediction for arbitrary chemical equationsrxn-chemutils
Chemistry-related Python utilities used in the RXN universerxn-ir-to-structure
Predicting molecular structure from Infrared (IR) Spectranmr-to-structure
Prediction molecular structure from NMR spectrarxn-reaction-preprocessing
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.rxn-utilities
General Python utilities commonly used in the RXN universerxn-standardization
Standardizing chemical compounds with language modelsrxn_cluster_token_prompt
Code to train high diversity retrosynthesis models with cluster token promptsac-action-extraction
Extraction of single-atom catalyst synthesis actions with transformers.rxn-onmt-models
Training of OpenNMT-based RXN modelsrxn-models
Open-source RXN models pagerxn-models-for-polymerization
RXN models for polymerizationrxn-metrics
Metrics for RXN modelsLove Open Source and this site? Check out how you can help us