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Why SMILES length longer than 218 is too long? #24

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1633232731 opened this issue Mar 30, 2022 · 2 comments
Open

Why SMILES length longer than 218 is too long? #24

1633232731 opened this issue Mar 30, 2022 · 2 comments

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@1633232731
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Hello and thanks for publishing the code of your research. while running experiments, I had some questions.

In function get_input(), I notice that when SMILES length is longer than 218 it will print a hint, and I notice your HIV dataset split train set and test set with SMILES length 218. Why 218? Is it a magic number?

Question from a new learner.

@shionhonda
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As far as I remember, when SMILES was longer than 218, it caused out-of-memory errors in the machine I used. I apologize for the unclear warning message.

@1633232731
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1633232731 commented Mar 30, 2022

Thank you~ That bothers me for a long time. However, it works in my machine when longer than 218

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