epam / epam/Indigo

Indigo R-Group Decomposition H atom detection

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#367 0 comments 0 reactions 1 assignee Claimed by @AlexanderSavelyev View on GitHub
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Description

Hi,
I am using Indigo node for R-Group decomposition. I am defining the R-group as R1. If a substituent is present at the R1 position, then the R-Group decomposer return it in a column. But, if there is no R-group present at R1 position and it is just a H atom, then that structure is missed out from R-group decomposition. Is it possible to not miss out structures with H atom at R1 and have the H atom defined as R1 like other substituents in Indigo node. Thanks.

`scaffold_smiles = "c1c([*:2])c([*:3])ccn1"
smiles = 'c1c(F)cccn1'

scaffold = indigo_instance.loadQueryMolecule(scaffold_smiles)
deco = indigo_instance.createDecomposer(scaffold)
m = indigo_instance.loadMolecule(smiles)
item = deco.decomposeMolecule(m)

list(item.iterateDecompositions()) == []`

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