On Thu, 2011-10-13 at 11:25 +0800, Dr. STEPHEN SIN-YIN, CHUI wrote:
Dear All,
For all monomers (3 letter) used in COOT, where can i find the full names of the
whole library? Many thanks
stephen
Assuming that you have ccp4 configured, you can use this one-liner
find $CCP4_LIB/data/monomers -name "ADP.cif" -exec grep ADP {} + | sed
-n 1p;
just replace ADP with your three letter code.
Wait, do you mean the full chemical name of the entity or something else
by "full names of the whole library"?
The RCSB's Chemical Component Dictionary has full names of the monomers.
ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif
We need cifgrep
typically:
$ cifgrep --search _chem_comp.comp_id=ADP --out-type=_chem_comp.name
$CCP4_LIB
and to answer this question (i.e. for all entries):
$ cifgrep --out_type=_chem_comp.name $CCP4_LIB
and while you're at it (with a bit more work) we need cifmerge
$ cifmerge first.cif second.cif > both.cif
which merges the catagories/entities/tags of second.cif into first.cif,
writing a new file.
Paul
