[Open Babel] A question about input format

Previous Topic Next Topic
 
classic Classic list List threaded Threaded
2 messages Options
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

[Open Babel] A question about input format

Brian Salter-Duke
I am using a program whose input format is not included in OpenBabel.
Before thinking about adding it, could someone let me know whether it is
identical to something that is already there, as it is something very
simple. It is

#! commands

Title

charge mult
N X Y Z
...

etc

N is atomic number (integers). X, Y and X are normal cartesian coordinates
(decimal real).

Is there anything like this, particularly for the coordinates as I could
easily run it through a bit of perl to alter the preliminary stuff?

Regards, Brian.

--
         Brian Salter-Duke (Brian Duke) [hidden email]  
       Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia
    Phone 03-93992847. http://members.iinet.net.au/~linden1/brian/
Honorary Researcher Associate, Dept. of Medicinal Chemistry, Monash Univ.



-------------------------------------------------------
This SF.Net email is sponsored by the JBoss Inc.  Get Certified Today
Register for a JBoss Training Course.  Free Certification Exam
for All Training Attendees Through End of 2005. For more info visit:
http://ads.osdn.com/?ad_id=7628&alloc_id=16845&op=click
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

Re: [Open Babel] A question about input format

Michael Banck
Hi,

On Wed, Nov 16, 2005 at 09:52:22PM +1100, Brian Salter-Duke wrote:

> I am using a program whose input format is not included in OpenBabel.
> Before thinking about adding it, could someone let me know whether it is
> identical to something that is already there, as it is something very
> simple. It is
>
> #! commands
>
> Title
>
> charge mult
> N X Y Z
> ...

On a first glance, this looks like the Gaussian format using XYZ
coordinates.


cheers,

Michael


-------------------------------------------------------
This SF.Net email is sponsored by the JBoss Inc.  Get Certified Today
Register for a JBoss Training Course.  Free Certification Exam
for All Training Attendees Through End of 2005. For more info visit:
http://ads.osdn.com/?ad_id=7628&alloc_id=16845&op=click
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Loading...