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Some query properties are not stored in Mol V2000 #3872

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5 of 6 tasks
Nitvex opened this issue Jan 12, 2024 · 1 comment · Fixed by #3892 or #3897
Closed
5 of 6 tasks

Some query properties are not stored in Mol V2000 #3872

Nitvex opened this issue Jan 12, 2024 · 1 comment · Fixed by #3892 or #3897

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@Nitvex
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Nitvex commented Jan 12, 2024

Some query properties (namely Implicit H, Connectivity, Ring Membership, Ring Size, Aromaticity, custom query) do not appear in MOL V2000 file when the structure is saved.

Background
For now, Mol v2000 file is generated on Ketchers' side, where support for some query properties is absent and is represented by 0 in molv2000, despite the property is set.

Solution
It is proposed to move Mol v2000 generation/loading on Indigo conditionally – if a structure contains specific query properties, then perform Indigo call and get MolV2000 from Indigo and do not generate it on Ketchers' side.

Acceptance criteria:

Issues connected with epam/Indigo#1440

@Nitvex Nitvex added this to the Query Features - Phase II milestone Jan 12, 2024
@Nitvex Nitvex self-assigned this Jan 12, 2024
@captain2b captain2b assigned captain2b and unassigned Nitvex Jan 12, 2024
@captain2b captain2b linked a pull request Jan 15, 2024 that will close this issue
9 tasks
@vanoprenko vanoprenko changed the title Add support for all query properties in Mol V2000 Some query properties in are not stored in Mol V2000 Jan 15, 2024
@Nitvex Nitvex changed the title Some query properties in are not stored in Mol V2000 Some query properties are not stored in Mol V2000 Jan 15, 2024
captain2b added a commit that referenced this issue Jan 15, 2024
captain2b added a commit that referenced this issue Jan 15, 2024
Nitvex pushed a commit that referenced this issue Jan 15, 2024
captain2b added a commit that referenced this issue Jan 15, 2024
Nitvex pushed a commit that referenced this issue Jan 15, 2024
@AlexeyGirin
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Closed as agreed with @AlexanderSavelyev
Custom query problem moved to separate issue

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