Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Build a data structure for a reaction tree #2031

Closed
yauhen-karmyzau opened this issue Jun 27, 2024 · 1 comment
Closed

Build a data structure for a reaction tree #2031

yauhen-karmyzau opened this issue Jun 27, 2024 · 1 comment
Assignees
Labels
Cascade reactions MMPK Scope for Pathway reactions, View-only mode, Static images, Custom buttons and Ketcher API changes

Comments

@yauhen-karmyzau
Copy link
Collaborator

yauhen-karmyzau commented Jun 27, 2024

Develop an algorithm that can build a reaction tree from a list of reactions, using the hash code or the ExactMatch method to match the reactants and products.

AC:

  • Only data structure to represent tree is expected as outcome.
  • it's a technical task (manual testing isn't required)
  • Unit tests are in scope.
    see attached for tests to be added (simple use cases with different input RDF)

tests_reaction_tree.pptx

output can be ket files (without coordinates) or unit test with output each tree

tree:

nodes:
    node1: r1
    node2: r2
    node3: r3, p1
    node4: p2

edges:
    node1, node2
@yauhen-karmyzau yauhen-karmyzau added the MMPK Scope for Pathway reactions, View-only mode, Static images, Custom buttons and Ketcher API changes label Jul 8, 2024
@yauhen-karmyzau yauhen-karmyzau added this to the Indigo-1.23.0-rc.1 milestone Jul 8, 2024
@yauhen-karmyzau yauhen-karmyzau changed the title [Technical] Build a reaction tree Build a data structure for a reaction tree Jul 8, 2024
@yauhen-karmyzau yauhen-karmyzau removed this from the Indigo-1.23.0-rc.1 milestone Jul 31, 2024
AlexanderSavelyev pushed a commit that referenced this issue Aug 12, 2024
Co-authored-by: Ilya Zaytsev <ilya_zaytsev@epam.com>
@ivanmaslow
Copy link
Collaborator

ivanmaslow commented Aug 13, 2024

This is a technical task, testing will be in scope of #2128.
Tests aren't required here.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Cascade reactions MMPK Scope for Pathway reactions, View-only mode, Static images, Custom buttons and Ketcher API changes
Projects
None yet
Development

No branches or pull requests

3 participants
@ivanmaslow @yauhen-karmyzau and others