On Sep 14, 2007, at 5:47 PM, Geoffrey Hutchison wrote:
>
> I think Noel's discovery of RD-Kit and their 3D coordinate
> generation may make this point moot.
I'm not familiar with the algorithm used by smi23d, but from the
description that it used SPE, I'm going to assume that it was building
a dis
Am Montag, den 17.09.2007, 20:12 +0200 schrieb Greg Landrum:
> Noel O'Boyle suggested I subscribe to this list last week and I'm just
> now getting around to it.
>
> Reading through the archives from the end of last week, it looks like
> I have some messages to respond to. I'll try to do that in a
Noel O'Boyle suggested I subscribe to this list last week and I'm just
now getting around to it.
Reading through the archives from the end of last week, it looks like
I have some messages to respond to. I'll try to do that in a
reasonable way given that I'm reading from the archives.
-greg
-
Rich Apodaca said:
> Depending on how deep they run the Python, this might
> make another great library on which to build ruby (and
> perl) interfaces.
That may well be take some work. We did the Python wrapper with boost
python, so any new wrapper would require someone to either "SWIGify"
the lib
At 13:09 17/09/2007, Sulev Sild wrote:
>On Sep 16, peter murray-rust wrote:
> > We have a real need to generate structures from 1-D connection tables
> > and there is no tried and trusted Blue Obelisk coordinate generator
> > (e.g. we use CDK for 2D coordinates and have run it over 200,000
> struc
On Sep 16, peter murray-rust wrote:
> We have a real need to generate structures from 1-D connection tables
> and there is no tried and trusted Blue Obelisk coordinate generator
> (e.g. we use CDK for 2D coordinates and have run it over 200,000 structures).
>
> Here are the possibilities:
We al
On Sep 17, 2007, at 3:34 AM, Jerome Pansanel wrote:
> Hello,
>
> Many chemistry software used for drug discory have an Open Source
> alternative,
> but tools for protein-ligand interaction modeling not.
What type of tasks are you considering? If it's docking, there's
Autodock and Dock (OSS?)
Hello!
On Sep 17, Jerome Pansanel wrote:
> Many chemistry software used for drug discory have an Open Source
> alternative,
> but tools for protein-ligand interaction modeling not.
>
> It would be really interesting to develop such software, that could run with
> a
> front-end or as batch on
Hello,
Many chemistry software used for drug discory have an Open Source alternative,
but tools for protein-ligand interaction modeling not.
It would be really interesting to develop such software, that could run with a
front-end or as batch on a grid. Members of Alchem and BlueObelisk have man
