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connorcoley / retrosim

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What "super_general=True" argument does exactly in process_an_example? #4

Closed zas97 closed 5 years ago

zas97 commented 5 years ago

What "super_general=True" argument does exactly in the file retrosim/utils/generate_retro_templates.py in the function process_an_example.

connorcoley commented 5 years ago

The retrosynthetic templates applied by retrosim are meant to minimally define the reaction center, as there are other similarity-based checks for whether the template is appropriate to apply (rather than an extended subgraph containing neighbors of the reaction center). super_general makes it so that extracted templates do not contain any context beyond what is necessary to reconstruct valid reactant smiles given a product. If you're interested in more general-purpose retrosynthetic templates where some degree of structural context is contained, I'd steer you toward https://github.com/connorcoley/rdchiral/blob/master/templates/template_extractor.py & https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00286

On Fri, Aug 2, 2019 at 6:21 AM zas97 notifications@github.com wrote:

What "super_general=True" argument does exactly in the file retrosim/utils/generate_retro_templates.py in the function process_an_example.

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zas97 commented 5 years ago

Thank you!