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Published March 28, 2018 | Version 1.0
Dataset Open

RetroTransformDB - a dataset of transforms (retrosynthetic reactions)

  • 1. Faculty of Chemistry, University of Plovidv "P. Hilendarski", 24 Tsar Assen str., Plovdiv 4000, Bulgaria

Description

Here we present a dataset of transforms compiled and coded in SMIRKS line notation by us. The collection is comprised of more than 100 records each including id, reactions name, SMIRKS linear notation, target functional group and transform type. All SMIRKS transforms were tested syntactically, semantically and from chemical point of view in different software platforms. SMIRKS notations are written with explicit H atoms, therefore it is expected that the used software will apply the SMIRKS transforms against molecules with explicit H atoms.

Files

RetroTransformDB-v-1-0.txt

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