Skip to content

Reaction Prediction

Predict reaction products or outcomes from starting materials, reagents and experimental conditions.

2 resources

Open Reaction Database provides structured reaction datasets as Parquet files containing Protobuf records, with mirrored downloads and ord_schema workflows for streaming access and text or JSON conversion.

Open sourcePython

Reaction Prediction · Scientific Data

RxnMapper uses attention from an unsupervised ALBERT model to assign atom mappings to valid reaction SMILES, returning mapped reactions and confidence scores through a Python interface.

Open sourcePython

Cheminformatics · Reaction Prediction