Hi,
Many thanks for the clarification, I misread the documentation
(http://openbabel.org/docs/2.3.0/Command-line_tools/babel.html#differences-between-babel-and-obabel)
and thought it was the lower case -o from the output file (i.e. -osdf). It
might be worth having an actual example in the docum
Hi,
I'm in the process of rewriting iBabel and I've taken the opportunity to
properly integrate all the OpenBabel tools in testing I've come across a few
things I need to ask about.
Using obminimize it seems the default output is pdb.
However when I use obminimize for a sdf file containing mul
Hi,
/usr/local/bin/obgen -ff Ghemical -isdf '/Users/swain/Desktop/output.sdf' >
'/Users/swain/Desktop/obgen.sdf'
gives
/usr/local/bin/obgen: cannot read input/output format!
Same results with
/usr/local/bin/obgen -ff Ghemical '/Users/swain/Desktop/output.sdf' >
'/Users/swain/Desktop/obgen.
Hi,
obprobe requires the probe atom to be a MMFF atom type, I've done a quick
Google search and I can't find them listed anywhere obvious, I know they are in
usr/local/share/openbabel/2.3.0/ but would it be worth having a page on the
OpenBabel website?
Cheers,
Chris
--
Hi,
I'm not sure why pdb was the output format I was certainly not expecting it.
On 19 Nov 2010, at 13:55, Pascal Muller wrote:
> Hi,
>
>> MASTER00000000 160 160
>> END
>> ENDMDL
>> MODEL3
>> COMPNDUNNAMED
>> AUTHORGENERATED BY OPEN
I'll set up a page at the weekend, with download links, I have to admit I did
not know about any Sourceforge links.
Chris
On 18 Feb 2011, at 14:45, Noel O'Boyle wrote:
> Chris,
>
> Our iBabel page is somewhat out of date - specifically the download
> link. I know that you can't keep maintainin
Hi,
This page summarises iBabel 3.0
http://homepage.mac.com/swain/Sites/Macinchem/page65/ibabel3.html
Any updates I'll append to that page.
Chris
On 18 Feb 2011, at 14:45, Noel O'Boyle wrote:
> Chris,
>
> Our iBabel page is somewhat out of date - specifically the download
> link. I know that
Hi,
I recently wrote a review of FieldAlign
(http://homepage.mac.com/swain/Macinchem/Reviews/FieldAlign_review/fieldalign_review.html)
and one of the rather nice features was the support for multiple local cores
and distributed computing. With chip speeds not really increasing this does
appear
This is brilliant, thanks Noel
Cheers
Chris
Message: 7
Date: Sun, 4 Mar 2012 14:17:44 +
From: "Noel O'Boyle"
Subject: [OpenBabel-Devel] --highlight
To: Chris Morley
Cc: Openbabel-DEV
Message-ID:
Content-Type: text/plain; charset=ISO-8859-1
Hi Chris,
Re:
http://openbabel.svn.s
