Dataset Open Access

RetroTransformDB - a dataset of transforms (retrosynthetic reactions)

Svetlana Avramova; Nikolay Kochev; Plamen Angelov

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.

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RetroTransformDB-v-1-0.txt
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RetroTransformDB-v-1-0.xlsx
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