Possible change: structuring route into synthons - Githubissues

kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens

https://syndirella.readthedocs.io/en/latest/

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Possible change: structuring route into synthons #39

Open kate-fie opened 4 months ago

kate-fie commented 4 months ago

Instead of getting routes from manifold retrosynthesis output, break compound into synthons. Could use https://github.com/Laboratoire-de-Chemoinformatique/Synt-On.

Positives:

Smaller starting reactants
Automatic labeling for any reaction a reactant can be used in. Easier extension to finding multiple routes
Not restricted to Manifold

Cons:

Implementation work required for getting synt-on working in pipeline
More complex handling of diverse reactants