is there a way to import in V2 a NEF file created from V3? I need to import a chemical shift file in Xeasy format ( flya.prot) which apparently can be easily done in V2, but I cannot find a way to do it in V3. Is there a workaround?
we do have some V2 NEF import/export code ready, but still need to do a new build to actually incorporate it. What operating system are you using (we may as well prioritise that) - 64bit Linux?
Alternatively, if you are using FLYA, then in principle that should now be providing NEF output files. Basically, all the structure calculation software groups have committed to writing NEF files and should have that ready by now. It`ll probably be a few more weeks before we manage to get round to testing all of that. But you could try asking Peter Güntert`s group if they can give you a newer version that writes NEF, if yours doesn`t. Not sure if they have a mailing list/forum, though.
thanks for the quick response. I now used a software to convert my flya xeasy chemical shift file to nmr-star file, which can be imported by V3, but when I try to import I think nothing happens.
I think the problem may be that the moment our NMRStar importer only deals with the chemical shift list part of the NMRStar file and not with peak lists. I`ll look into this.
Could you give an example of the format that NMRSTAR importer needs?
Because I also downloaded an nmr-star file directly from BMRB to test and I also see no changes. Shouldn`t I see something under Chemical Shift Lists?
if you are able to get your Xeasy Peak list into V2, then a work-around at the moment would be to read a V2 project into V3, export it as NEF and then re-import that NEF file to your existing V3 project. However, I fear there may be some bugs hiding in our NEF importer - we haven`t yet done much testing of that.
Meanwhile, we`ll see if we can also get hold of the CYANA team to see if we can get the NEF import/export between CYANA and Analysis the work.
a question related to your discussion: how do you use output from CCPN3 (NEF, I assume) as input for FLYA? I.e. how do you make FLYA read .nef files instead of the usual .peaks files?
I am afraid I cannot help with that in an easy way. To the extend of my knowledge cyana/flya is still incompatible with NEF files as input/output. I am using ccpnmr V2 as a workaround to do the `conversions`, as Vicky suggested above.