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Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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atomselect fails on resnames that start with number #113

Closed duerrsimon closed 2 years ago

duerrsimon commented 2 years ago 
import moleculekit
moleculekit.__version__

returns 1.2.8

mol.atomselect('resname 1PE') causes this error RuntimeError: Syntax error at ''PE''

mol.atomselect('resname "1PE"') works correctly. VMD handles 1PE without problem so in order to be a perfect replicate of VMD this should be fixed.

stefdoerr commented 2 years ago

Yes we noticed it as well I just was not sure if VMD worked on those. I need to restructure a tiny bit the grammar but it should be an easy fix I believe. Thanks for making it clear that it's a regression!

stefdoerr commented 2 years ago

https://github.com/Acellera/moleculekit/commit/fca7c307191dd8162fb4662108e33c4098225c6b This commit fixes it. I'll release 1.2.9 now https://github.com/Acellera/moleculekit/actions/runs/2881483241

stefdoerr commented 2 years ago

Released now