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Add support for query features in MOL, SDF and RXN formats (Marvin extension) #1440

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vanoprenko opened this issue Dec 13, 2023 · 1 comment · Fixed by #1464
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Add support for query features in MOL, SDF and RXN formats (Marvin extension) #1440

vanoprenko opened this issue Dec 13, 2023 · 1 comment · Fixed by #1464
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@AlexeyGirin
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query features phase II
Milestone
Indigo-1.18.0-rc.1

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@vanoprenko
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There is an extension to MOL V2000 format introduced by Marvin that supports defining query features for atom in SMARTS format. This extension also applies to SDF and RXN formats based on MOL.

Indigo should support the extended format, i.e. read atom query features from MOL/SDF/RXN and save query features to these formats. For these purpose Indigo should process M MRV SMA sections in properties block of MOL (see https://docs.chemaxon.com/display/docs/mdl-molfiles-rgfiles-sdfiles-rxnfiles-rdfiles-formats.md).

Sample SDF is attached.
@vanoprenko vanoprenko added this to the Query Features - Phase II milestone Dec 13, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Dec 14, 2023
AliaksandrDziarkach added a commit that referenced this issue Dec 28, 2023
@AliaksandrDziarkach
#1440 Add support for query features in MOL, SDF and RXN formats (Ma…
100b098 
…rvin extension)

Add "MRV SMA" support.
Add UTs.
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Dec 28, 2023 that will close this issue
#1440 Add support for query features in MOL, SDF and RXN formats (Marvin extension) #1464
Merged
AliaksandrDziarkach added a commit that referenced this issue Dec 28, 2023
@AliaksandrDziarkach
#1440 Add support for query features in MOL
a391844 
Fix UT
AliaksandrDziarkach added a commit that referenced this issue Dec 28, 2023
@AliaksandrDziarkach
#1440 Add support for query features in MOL
fa626ac 
Fix UT
AliaksandrDziarkach added a commit that referenced this issue Dec 28, 2023
@AliaksandrDziarkach
#1440 Add support for query features in MOL
8e6355d 
Add option to disable add MRV SMA extension.
Fix UT
AliaksandrDziarkach added a commit that referenced this issue Jan 3, 2024
@AliaksandrDziarkach
#1440 Add support for query features in MOL, SDF and RXN formats (Ma…
9c181a5 
…rvin extension) (#1464)
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@AlexeyGirin AlexeyGirin mentioned this issue Mar 21, 2024
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@AlexeyGirin AlexeyGirin

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query features phase II
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Indigo-1.18.0-rc.1
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#1440 Add support for query features in MOL, SDF and RXN formats (Marvin extension) epam/Indigo
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@even1024 @AliaksandrDziarkach @vanoprenko @AlexeyGirin