13321_2017_252_MOESM1_ESM.zip (20.23 MB)

MOESM1 of Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0

dataset

posted on 2017-12-19, 05:00 authored by Mathilde Koch, Thomas Duigou, Pablo Carbonell, Jean-Loup Faulon

Additional file 1. Monomers maps obtained running Retropath2.0 in section âVirtual screening in the chemical spaceâ. The 17 compounds of the 158 available monomers that can be naturally synthesized and the corresponding synthesis pathways.

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Agence Nationale de la Recherche

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Keywords

Scientific workflows Chemical space Reaction networks generation Retrosynthesis Reaction rules Isomer enumeration

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CC BY + CC0

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