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Prediction yields no result for some SMILES w/o throwing error #10

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luketrichardson opened this issue Jun 21, 2020 · 1 comment
Open

Prediction yields no result for some SMILES w/o throwing error #10

luketrichardson opened this issue Jun 21, 2020 · 1 comment

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@luketrichardson
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Some of the SMILES inputs I provide do not yield a result or error. The output file contains blank spaces upon finishing. An example SMILES is below.

CC(C)CCCC@@HCCCC@@HCCCC@@HCCOCC@@HOCCC@HCCCC@HCCCC@HCCCC(C)C
@plpla
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plpla commented Jun 29, 2020 •
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Hi @luketrichardson,
DeepCCS usually does not perform a prediction when working with an unknown ion or when a SMILES contains an unknown chemical symbol. Can you provide us the complete information regarding the prediction you are trying to make?
Have you tried doing the prediction for this SMILES alone?

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@plpla @luketrichardson