Recent changes to feature-requests

2jxa ambiguous H Bonds in xplor

Christopher Schulte — Fri, 02 May 2008 16:48:32 -0000

2jxa ambiguous H Bonds in xplor

e.g.
assign (resid 43 and (name H* or name N* or name O*))
(( resid 136 ) and (name H* or name N* or name O*)) 4.0 3.0 1.5

These are parsed ok, but then the FC doesn't handle them

add cyana exporter restraints

jurgenfd — Wed, 09 Apr 2008 13:04:13 -0000

Already got the seq exporter for cyana I believe.

reformat values to _Dist_constraint_value.Distance_val

jurgenfd — Wed, 09 Apr 2008 10:02:21 -0000

misaligned now like:
5 1 . . . . . 3.276 1.8 3.276 1 1
6 1 . . . . . 3.08 1.8 3.08 1 1
7 1 . . . . . 2.839 1.8 2.839 1 1

Simplest converter STAR to CCPN needed

jurgenfd — Wed, 09 Apr 2008 09:43:53 -0000

For populating the gzipped CCPN xml hierarchy in DOCR and FRED.

I can't take the hierarchy created by python/recoord2/msd/linkNmrStarData.py because I want to have the opportunity to modify the data afterwards.

whatif should name O' and O'' instead of O/OXT

jurgenfd — Tue, 08 Apr 2008 11:43:11 -0000

entry 1brv model 1 residue GLU32 (old: 189) atom O' incorrectly renamed to O.

This is no big deal as remediated PDB also doesn't do this.

update parser to handle cyana ambi distances better

jurgenfd — Thu, 03 Apr 2008 14:12:08 -0000

130 SER HA 131 ALA HA 4.50 0.5
130 SER HA 10 ALA HA 0.00
130 SER HA 252 ALA HA 0.00

Combine atoms to largest pseudo

jurgenfd — Thu, 13 Mar 2008 13:00:12 -0000

Original data: HG* is nicest to be written QG instead of writing it as a ambi.

1 2 1 1 1 14 VAL MG1 1 171 VALn HG* 1 1
1 2 2 1 1 14 VAL HA 1 171 VALn HA 1 1
1 3 1 1 1 14 VAL MG2 1 171 VALn HG* 1 1
1 3 2 1 1 14 VAL HA 1 171 VALn HA 1 1