epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
314 stars 103 forks source link

Build a data structure for a reaction tree #2031

Closed yauhen-karmyzau closed 2 months ago

yauhen-karmyzau commented 4 months ago

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:

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
ivanmaslow commented 2 months ago

This is a technical task, testing will be in scope of https://github.com/epam/Indigo/issues/2128. Tests aren't required here.