Hi everyone,
In addition to what Wayne just mailed, there's a big change in the way the
chemComps (ALA, ADP, ...) are handled in this release. You still get the
default chemComps with the release (they are stored locally on your
computer), but you now also have access to a listing of all the chemComps
that are available via the MSD website (over 4000). If you decide you need
them, they will be automatically downloaded and stored in your local
directory.
If you are looking for a particular molecule, you can use the msdChem
server (http://www.ebi.ac.uk/msd-srv/chempdb/) to search for the CIF code
of the chemComp, and then download it from the MSD NMR website:
http://www.ebi.ac.uk/msd-srv/docs/NMR/chemCompXml/main.html
The .xml files should be saved in ccpnmr1.0/data/ccp/chemComp/<molType>.
In addition, coordinates are now available for the chemComps. This
includes both 'default' coordinates (from the corina database), and 'real'
coordinates (from the cactvs database). They can also be downloaded from
above MSD NMR website, and the downloaded .xml files should be saved in
ccpnmr1.0/data/ccp/chemComp/<coorType>/<molType>. You can for the time
being only view these coordinates from within Analysis.
On the FormatConverter side then:
- Documentation available from ccpnmr1.0/doc/ccpnmr/format/index.html
- Includes a simple Tutorial on how to use the program.
- The handling of multiple chains is much improved.
- Sparky project reading now allows spectrum selection.
- NmrView peak list import supports explicit description of assignment
items.
- ProchiralStatus and GroupChemShifts popups more stable.
Have a nice holiday!
Wim
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