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isayevlab / pKa-ANI

Accurate prediction of protein pKa with representation learning
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slightly better results object #1

Closed nwmoriarty closed 2 years ago

nwmoriarty commented 2 years ago

This seems more useful in the long run. There are nuances that we may have to face later such as alternative locations but this is a fine 1st draft.

nwmoriarty commented 2 years ago

Cool. Sorry was not watching the writer output. That is why it's a pull request.

Cheers

Nigel

Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : @.*** Fax : 510-486-5909 Web : CCI.LBL.gov ORCID : orcid.org/0000-0001-8857-9464

On Fri, Apr 29, 2022 at 11:51 AM HGokcan @.***> wrote:

@.**** approved this pull request.

It looks good except the writer. The log file created with this has the wrong order due to the lrnum. I will approve all but update wres variable for writer to fit the changes

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