OK, I will look into this.
Frieda
On Sep 10, 2008, at 2:10 PM, Robert Hanson wrote:
We could set up the mol2 reader to do this. BUT I have to be
convinced first that it's a real standard. What programs write
these? Is it just totally arbitrary what these IDs are? Are the
names standard?
Hi Bob et al.,
If a mol2 file is correctly formated, should Jmol be able to recognize
protein (as in 'select protein') and residue names?
Thanks,
Frieda
//
Frieda Reichsman, PhD
Molecules in Motion
Interactive Molecular Structures
no. not that I know of. Only PDB and CIF support for that. Is there some
sort of MOL2 designation that would suggest otherwise?
On Wed, Sep 10, 2008 at 8:22 AM, Reichsman Frieda [EMAIL PROTECTED] wrote:
Hi Bob et al.,
If a mol2 file is correctly formated, should Jmol be able to recognize
Some mol2 files contain amino acid residue names (preceded by the res
number) at character 60 or 61, like this:
1 N 17.0470 14.0990 3.6250 N.3 1 THR
0.0677
2 CA 16.9670 12.7840 4.3380 C.3 1 THR
0.8095
3 C 15.6850
Dear Frieda
I've never tried that. From the doc
http://www.tripos.com/data/support/mol2.pdf
it seems that atoms can have IDs and residue IDs; they quote an
example:
1 CA -0.149 0.299 0.000 C.3 1 ALA1 0.000
BACKBONE|DICT|DIRECT
1 CA -0.149 0.299 0.000 C.3
[...] the atom is named CA and is [...]
We could set up the mol2 reader to do this. BUT I have to be convinced first
that it's a real standard. What programs write these? Is it just totally
arbitrary what these IDs are? Are the names standard? Try some more unusual
structures, like DNA, RNA, nonstandard amino acids, 1BLU with its FeS4
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