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kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens
https://syndirella.readthedocs.io/en/latest/
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Make manual input more user friendly #56

Closed kate-fie closed 1 week ago

kate-fie commented 1 month ago

Right now the manual route specification is really specific with writing out tuples/lists with single quotation marks to interpret directly as that data type. I'd like to not have to depend on that for easier intuitive input.

Not like this:

reactants reaction_names
[('OB(O)c1cccc2cc[nH]c12', 'Ic1cccc(I)n1'), ('Ic1cccc(-c2cccc3cc[nH]c23)n1', 'CCCB(O)O')] ['Sp2-sp2_Suzuki_coupling', 'Sp3-sp2_Suzuki_coupling']
[('COC(=O)NCCB(O)O', 'Cn1nccc1I')] ['Sp3-sp2_Suzuki_coupling']