What has happened to my favourite Version 2 features?
Should I switch from Version 2 to Version 3?
Can I open Version 2 projects in Version 3?
Can I open Version 3 projects in Version 2?
How can I can I install CcpNmr Analysis V3 on MacOS Catalina?
How can I get a molecule from ChemBuild into CcpNmr Analysis V3?
How can I save a molecule created in ChemBuild as a ChemComp .xml file?
Have a look at our Popular V2 Features in V3 page for a list of V2 features and how they have been implemented in V3. You may also be interested in our V2 to V3 translation page which gives a direct translation of V2 mouse and keyboard commands to the new V3 commands.
Overall, V3 is a nicer, more flexible and more user-friendly programme than V2.4, as illustrated in our Switching to CcpNmr Analysis V3 talk from our 2019 conference. However, as yet, not all features have been ported from V2.4. Our Popular V2 Features in V3 page will give you a bit of an idea of whether there are elements of V2.4 that are not yet present in V3 and that you don't want to do without. In general, smaller projects involving assignments and chemical shift mapping will work well in V3. Anything involving structures, relaxation data analysis and regular use of synthetic peaks lists is currently better served in V2.4.
Yes! This is very easy - Version 2 projects can be opened directly in Version 3. See our Importing V2 Projects tutorial on how to do this. The only caveat is if your V2 project uses labelling schemes, then at the moment you will have to do a small work-around shown in this video.
Yes, but with some caveats. You will need to save the Version 3 project as a NEF file: go to Project / Export / NEF File or type EX and save everything with CCPN tags. You can then import the NEF file into Version 2.5 (not 2.4!) by going to Project / Load NEF.
Please be aware that this process is not foolproof as Version 3 contains features not contained in Version 2. In particular, you are likely to encounter problems if your project contains molecules that are not simply proteins made up of natural amino acids. Similarly, labelling is handled very differently, and any explicit labelling of molecules in Version 3 may cause problems when going back to Version 2.
Try following these instructions quite closely:
Once you have opened the Launcher once this way, you should be okay and can set you security settings back to Allow apps downloaded from App Store or App Store and identified developers.
We hope that we will manage to get Apple Develop status in the near future so that this whole procedure will no longer be necessary.
As yet, ChemBuild and Analysis V3 are not properly integrated and it may still take us a little while to get this done properly. There are one or two workarounds. Which one you should use (and indeed whether you should bother importing a molecule at all!) depends on what your ultimate aim is (why are you trying to import what).
Analysis V3 is currently able to read pdb files and SMILES, but not the CCPN ChemComp .xml files and not mol2 files.
pdb files can simply be dragged in, and will then go into the Structural Ensemble part of the data structure (note that currently only ATOM and not HETATM lines are recognised/read in). Once a pdb file has been read in, there is not much you can do with it at the moment. Generating an NmrChain from a Structural Model is on our ToDo list, though.
SMILES notations (not files) can be entered in the Substances section:
Now on to thinking about why you want to import something from ChemBuild into V3 and the implications for what you might want (and be able) to do:
What is worth noting is that you can make quite a few changes to your NmrChains and NmrResidues (by double-clicking on them in the sidebar). So you can import a SMILES as a substance, create an NmrChain from this (the whole molecule will go into a single NmrResidue) and then double-click on the NmrResidue and change the NmrChain, Sequence Code (i.e. Residue Number) and Amino Acid name to those of your choice, and this will be slotted into another NmrChain. (So, in this way, you could have another NmrChain in which you had removed an NmrResidue and then you could replace it with something from a SMILES.)
Unfortunately, this needs a slightly odd work-around at the moment. Go to the Compound Info tab on the right hand side. Make sure you enter a Name and a CCPN Code. Now create a folder in your computer's file browser where you want to save the ChemComp file - this has to have the same name as your compound's Name. Then go to the Export menu and select CCPN ChemComp XML File. Navigate not to the folder you have just created, but the folder one higher, enter the compound's name under Save As and click Save. If asked, select to replace the folder and then your ChemComp .xml file should be saved.