> 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
