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ALOGPS can't predict fragment #38

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luisakaermer opened this issue Jun 2, 2023 · 2 comments
Open

ALOGPS can't predict fragment #38

luisakaermer opened this issue Jun 2, 2023 · 2 comments

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@luisakaermer
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luisakaermer commented Jun 2, 2023 •
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Hi,

When running
python -m auto_martini --smi "c1ccccc1" --mol benz --top benz.itp --verbose

i get the error message:

ALOGPS can't predict fragment: c1ccccc1

What might be the issue here?

Kind regards, Luisa
@tbereau
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tbereau commented Jun 5, 2023

Hi Luisa,

Apparently the ALOGPS webserver is down (http://vcclab.org/web/alogps). Without it, auto-martini cannot make the original predictions of water/octanol partitioning. You could try using the flag that enables atomic (i.e., probably not as accurate) predictions --fpred.

Tristan

@luisakaermer
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Hi Tristan,

Thanks for the info and alternative!

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@tbereau @luisakaermer