On Nov 30, 2010, at 12:33 PM, ariste...@cbm.uam.es wrote:
> Please, could you tell me the proper flag to import/export PDBQT files?
-ipdbqt for input and -opdbqt for output.
If the files have an extension of .pdbqt, it should also be automatically
recognized without a flag.
Hope that helps,
-
A quick doubt about file formats...
http://openbabel.org/wiki/Open_Babel_2.3.0#What.27s_New_from_2.2.3
"Import & Export:
* DL-POLY CONFIG
* FHIaims XYZ
* PDBQT - Contributed by InhibOx"
Please, could you tell me the proper flag to import/export PDBQT files?
Thank you in advance.
--
I would be very interested in this too, if it's possible in a general
case.
Best regards,
Igor
On Tue, 2010-11-30 at 05:48 -0500, Hans De Winter wrote:
> All,
>
> I'm using the OB C++ API and I wwas wondering whether there is a way
> to retrieve bot Kekule structure from an aromatic system (if
All,
I'm using the OB C++ API and I wwas wondering whether there is a way
to retrieve bot Kekule structure from an aromatic system (if there are
two Kekule's)? For example, I would like to get access to both Kekule
forms of the aromatic indole ( c1ccc2c(c1)[nH]cc2 ), hence
[NH]1C=CC2=CC=CC
Hi,
I just thought you might be interested in this
http://homepage.mac.com/swain/Macinchem/page5/files/0c471ad275c23d0a798cc0cc5c428d07-649.html
I've just finished porting iBabel to ApplescriptObjC and the first beta test is
available. It requires Mac OS X 10.6 and openbabel 2.3.
Cheers,
Chri
