epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Load RDF Format as simple list of reaction #2030

Closed yauhen-karmyzau closed 2 months ago

yauhen-karmyzau commented 4 months ago

As a User, I want to have the ability to load my data in RDF format and save it to KET, So that I can easily exchange data with other users that use the same application.

Acceptance Criteria:

  1. When I choose to load data, the application should provide an option to load RDF files.
  2. The application should be able to load RDF files from a specified location.
  3. Upon loading an RDF file, the application should convert the RDF data back into the application's native format.
  4. The application should properly handle any errors during the load process and display an appropriate error message.
  5. We understand reactions from RDF file as plain list of reactions (not hierarchical).
yauhen-karmyzau commented 4 months ago

For AC 3: As we discuss, it will be great to have convert reactions from RDF file as plain list of reactions to KET file, however, it's not mandatory, if it will be complex to implement. Assumption, that this operation will be used in any case to save the reaction tree and will bring the value.

yauhen-karmyzau commented 4 months ago

Team Agreement: To have product increment, we need to convert reaction(s) to KET. We are not expect to properly place all reactions on a canvas, items can be placed one on other or we can draw the first/last reaction.

yauhen-karmyzau commented 3 months ago

Team Agreement: We place reactants and reaction products on the canvas within "table" view: X: 0, 200px, 400px, ...; Y: 0, 200px, 400px, ...; reaction arrows are out of scope.

yauhen-karmyzau commented 3 months ago

Decision lock: RXN load shouldn’t be affected - stays as it is.

ivanmaslow commented 2 months ago

Exploratory testing is completed on the environment in Remote mode:

Points below are covered, tests are updated:

Detected issues are not related to the current implementation but to the existing behavior of recognition of mol and rxn files:

ivanmaslow commented 1 month ago

Tests are updated in scope of https://github.com/epam/Indigo/issues/2102, because logic is rewritten