DeepRXN grants public access to vast chemical reaction datasets and provides the community with advanced deep learning-based reaction prediction software.
A database of polar mechanistic reactions with over 100,000 verified reactions.
Database of Polar ReactionsA database of 5500 hand crafted radical and atmospheric mechanistic reactions.
Database of Radical ReactionsAn online reaction predictor that provides interpretable predictions polar reactions.
Polar PredictorAn online reaction predictor that provides interpretable predictions and pathways of radical and atmospheric reactions.
Radical PredictorDeepRXN formulates chemical reactions as a chain of mechanistic steps. This leads to a unique capability in generating interpretable pathways to several target compounds inculding all the byproducts.
Unbalanced Overall Transformation from US Patent Office data set:
CSC1=C(C=CC=C1)OCCO.O=S(Cl)Cl>>CSC1=C(C=CC=C1)OCCCl
DeepRXN provides the interpretable three-step mechanistic pathway for the transformation above with balanced steps including all the byproducts:
CSC1=C(C=CC=C1)OCC[OH:10].[O:21]=[S:20](Cl)Cl>>CSC1=C(C=CC=C1)OCC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
CSC1=C(C=CC=C1)OCC[OH+][S:20]([O-:10])([Cl:21])Cl>>CSC1=C(C=CC=C1)OCC[OH+][S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
CSC1=C(C=CC=C1)OC[CH2:20][OH+:21]S(=O)Cl.[Cl-:10]>>CSC1=C(C=CC=C1)OC[CH2:20][Cl:10].[OH:21]S(=O)Cl 10=20;20,21=21