Closed duerrsimon closed 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!
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
Released now
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.