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ketcher generate wrong *.ket format while processing reactants and catalysts #927

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Pandaaaa906 opened this issue Dec 12, 2022 · 1 comment
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@Pandaaaa906
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wrong number of reactants and catalysts
.ket file from ketcher 2.5
python indigo 1.83

from indigo import Indigo

indigo_ins = Indigo()

r = indigo_ins.loadReactionFromFile(r"D:\reaction.ket")
reactants = r.iterateReactants()

for reactant in reactants:
    print(reactant.smiles())
if __name__ == '__main__':
    pass

Output:

C1CCCCCCC1
CC(=O)[O-]
[Na+]

Expected:

C1CCCCCCC1
CC(=O)[O-].[Na+]

image

@Pandaaaa906
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reaction.zip

@even1024 even1024 self-assigned this Dec 12, 2022
@ghost ghost assigned ghost and unassigned even1024 and ghost Aug 7, 2023
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2 participants