Dear developers,
I'm writing to check the status of support for OBPairData in the Mol2 format.
A while ago I started working on embedding properties calculated for molecules
in
OBPairData, and I found that they can be written only using the SDF format, and
not with
the Mol2.
I know there's some support for DOCK comments ("###..") embedded in Mol2
files[1,2], but
it seems that's only when parsing, not when writing. I took a look at the most
recent code
from GitHub, and it seems that even the latest version doesn't support writing
any extra
data into Mol2 files.
By looking at the different format source files, it seems that it could be a
feasible task
to port the support from the SDF format, although I'm definitely a rookie on
the matter.
Are there any development plans to fill this gap in the near future? (for
variably large
value of 'near'...).
Knowing this would help me a lot in the next decisions to take for the design
of our code.
Thanks!
S
[1] http://sourceforge.net/p/openbabel/mailman/message/34072713/
[2] http://www.cgl.ucsf.edu/pipermail/chimera-users/2012-April/007402.html
--
Stefano Forli, PhD
Assistant Professor of Integrative
Structural and Computational Biology,
Molecular Graphics Laboratory
Dept. of Integrative Structural
and Computational Biology, MB-112F
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
fax: +1 (858)784-2860
email: [email protected]
http://www.scripps.edu/~forli/
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