Hi there @OpenBabel,
First of all well done for this brilliant piece of (free) software.
Secondly I am trying to determine the release date for OpenBabel 2.3 (I have
looked in previous posts and on the website, without much success, even if
the indication is close to end of summer [2010]). I fou
On 7 October 2010 10:19, Jean-Paul Ebejer wrote:
>
> Hi there @OpenBabel,
> First of all well done for this brilliant piece of (free) software.
> Secondly I am trying to determine the release date for OpenBabel 2.3 (I have
> looked in previous posts and on the website, without much success, even i
Noel, you are actually the right person to ask this (since I saw an
announcement on your blog): What happened to the Frog code (a conformer
generator) which was donated to OpenBabel - is it wrapped in obconformer?
Also are there any plans to integrate Frog2?
I'm interested in getting confab up a
The Frog code never made it into Open Babel. It was donated very
generously but never used in the end. The reason was that around the
same time, Tim Vandermeersch was becoming a contributor to Open Babel
and independently started writing his own 3D structure builder, which
is now part of OpenBabel
Dear all,
I try to find conformers of the loop of a 9-mer peptide, with the N-terminal
(the 3 first residues) and the C-terminal end (the last 2 residues) fixed.
I have customized, for this purpose, the obconformer program this way:
int i,j;
unsigned int n;
OBResidue *residue=NULL;
vector atom
Hi,
On Mon, Oct 4, 2010 at 4:59 PM, Geoffrey Hutchison
wrote:
>> For Murcko framework generation using pybel, I would like to reset the
>> stereochemistry. Even after hydrogen deletion, the E/Z stereochemistry
>> is conserved. Is there any way to reset the stereo?
>
> Well, if you're using Python
