Open tdudgeon opened 8 months ago
There should always be an mtz file? Even for reference datasets we should have one because having a pdb file without an mtz that provides the evidence for it is not great?
This needs a clearer error though.
@phraenquex Happy with that assessment?
Sorry @ConorFWild @tdudgeon, only just saw.
In general no, there need be no mtz file - it's just a bunch of coordinates to reference against. Someone could choose a structure from the PDB, if they wanted to.
Any reason not to make it behave just like any other compound that's missing an mtz file?
The problem is fixed, but the solution needs tidying up so that the string "None" is not passed through to LNA.
@ConorFWild this is for you - @tdudgeon says it's a 5min change.
@tdudgeon please try to fix once @Waztom has given you rights to the repo.
(If not easy, relabel as Yellow.)
@tdudgeon have given you write access to ligand_neighbourhood_alignment
I took a look and it's not obvious to me what needs to change in LNA so I must leave that to @ConorFWild
Issue addressed in commit c6e26d3
The target being processed by Jasmin Aschenbrenner is giving problems.
The corresponding code looks like this:
Clearly a .mtz file is expected to be present, but in this case the 4 reference structures do not have .mtz files.
So either: the .mtz files should be required and this error is correct (but could be handled better)
or: the code need to be tolerant of missing .mtz files.