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isayevlab / pKa-ANI

Accurate prediction of protein pKa with representation learning
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mmcif support #7

Open lpravda opened 7 months ago

lpravda commented 7 months ago

Hello everyone. Pkaani does not support mmcif files issued by wwPDB. With the PDB format being obsolete for quite some time now, it would be great if the package supports the wwPDB standard format. I wonder if you will be adding the mmcif read support any time soon.

Cheers!

HGokcan commented 7 months ago

Hello, as you mentioned mmcif format started to become standard. We will look into how we can implement mmcif format and would welcome and appreciate any help.

lpravda commented 7 months ago

Sure thing! Let me know if I can be of any help in testing