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Java bingo-elastic substructure search cannot use QueryMolecule as target #800

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khyurri opened this issue Jul 27, 2022 · 2 comments
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@khyurri
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khyurri commented Jul 27, 2022

Steps to Reproduce

var indigoObject = indigo.loadQueryMolecule(smiles);
var target = new IndigoRecordMolecule.IndigoRecordBuilder()
        .withIndigoObject(indigoObject).build();

Expected behavior
We're expecting, that target will be loaded and used by SubstructureSearch

Actual behavior

com.epam.indigo.IndigoException: core: <query molecule> is not a molecule
    at com.epam.indigo.Indigo.checkResult(Indigo.java:103) ~[indigo-1.7.0.jar:na]
    at com.epam.indigo.IndigoObject.serialize(IndigoObject.java:1427) ~[indigo-1.7.0.jar:na]
    at com.epam.indigo.model.IndigoRecord$IndigoRecordBuilder.withIndigoObject(IndigoRecord.java:92) ~[bingo-elastic-1.7.0.jar:na]

Indigo/Bingo version

<dependency>
    <groupId>com.epam.indigo</groupId>
    <artifactId>bingo-elastic</artifactId>
    <version>1.7.0</version>
</dependency>
@khyurri khyurri added the Bug label Jul 27, 2022
@khyurri khyurri self-assigned this Jul 27, 2022
@MysterionRise
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It definitely could be used in substructure search, though it’s reproduced. I’m wondering if it has something to do with the way you create molecule
@mkviatkovskii do you have an idea?

@jank9201
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@MysterionRise Hi,MysterionRise,I have test elastic substructure search with the example from https://lifescience.opensource.epam.com/bingo/user-manual-oracle.html#substructure-search;but it does not worked!is currently the substructure supported?or is my code wrong?

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