rxn4chemistry
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29 repositories
- 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).
rxn-chemutils
Publicrxn-ir-to-structure
Publicrxn-metrics
Publicrxn4chemistry
Publicclabot-config
Publicnmr-to-structure
Publicrxn-neb
Publicrxn-availability
Publicrxn-utilities
Public- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
rxn-standardization
Publicbiocatalysis-model
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).
rxn-models
PublicOpen-source RXN models pageOChemR
PublicFrom 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.rxnfp
PublicReaction 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).smiles2actions
Public