fixed modifcation parsing #389
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csbrasnett
commented
Oct 8, 2024
csbrasnett
commented
- -mods flag now only read once for all modifications
- patch all molecule termini as proteins, so any modification in addition to these ones are also applied.
- add more modifications from vermouth to martini3 forcefield
- change logging level and fix tests as per change in record level #385
- -mods flag now only read once for all modifications - patch all molecule termini as proteins, so any modification in addition to these ones are also applied. - add more modifications from vermouth to martini3 forcefield - change logging level and fix tests as per marrink-lab#385
- -mods flag now only read once for all modifications - patch all molecule termini as proteins, so any modification in addition to these ones are also applied. - add more modifications from vermouth to martini3 forcefield - change logging level and fix tests as per marrink-lab#385
# Conflicts: # polyply/src/apply_modifications.py
fgrunewald
requested changes
Oct 8, 2024
|
Re: the ignoring if coming from an itp test, two quick questions:
|
- input -seq HIS:5 - with two modifications, HIS1:HIS-HD HIS1:NH2-ter, so the first residue is modified twice, both in its terminal type, and in its histidine variant.
- input -seq HIS:5 - with two modifications, HIS1:HIS-HD HIS1:NH2-ter, so the first residue is modified twice, both in its terminal type, and in its histidine variant.
fgrunewald
approved these changes
Oct 14, 2024
|
nothing more from me on this, go ahead and merge thanks! Can probably close #385 at the same time? |
This was referenced Oct 15, 2024
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