Dear All,
The basic data model underlying Analysis will undergo some important
changes over the next month or two. We will be ensuring backwards
compatibility of data files, mostly, but there may be some disruption and
a few bugs to fix.
The changes are:
ChemComps:
- Major reorganisation to simplify the CehComp model and make it easier to
'roll your own' in the future. Also provision for arbitraty
stereochemistry specification (there are soem weaknesses here at teh
moment).
NB we will provide new ChemComps, but we can probably not guarantee
backwards compatibility for any you have made yourself.
Molecule and MolSystem:
- Allow full specification of non-polymers at the molecule level,
including all topology.
- Make the molecular weight of a molecule derivable from the Molecule.
- Ensure you get the correct ChemComps from the MolSystem MolResidues even
if you add disulfides or make other changes at the MolSystem level.
- Support for chains made of more than one molecule.
Nmr:
- split Constraint lists and structure generation parameters out to a
separate package. This will make it simpler to keep old Constraint lists
around and to ensure they do not get invalidated by newer changes in your
assignments etc.
Nucleus:
- Change name 'Nucleus' to the more accurate 'ChemElement'
Yours,
Rasmus
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Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
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