On Wed, Mar 27, 2013 at 02:04:00PM -0700, Craig James wrote:
Reinis Danne rei4...@gmail.com wrote:
I think it was the thread where I mentioned I'm working on
kekulization algorithm using graph theory (maximum matching). It
has been quite some time when I last looked at that code and it
On Wed, Mar 27, 2013 at 2:26 PM, David van der Spoel
sp...@xray.bmc.uu.sewrote:
On 2013-03-27 22:04, Craig James wrote:
Reinis Danne rei4...@gmail.com mailto:rei4...@gmail.comwrote:
I think it was the thread where I mentioned I'm working on
kekulization algorithm using
Reinis Danne rei4...@gmail.com wrote:
I think it was the thread where I mentioned I'm working on
kekulization algorithm using graph theory (maximum matching). It
has been quite some time when I last looked at that code and it
is not yet usable.
I don't know if this overlaps with your
On 2013-03-27 22:04, Craig James wrote:
Reinis Danne rei4...@gmail.com mailto:rei4...@gmail.comwrote:
I think it was the thread where I mentioned I'm working on
kekulization algorithm using graph theory (maximum matching). It
has been quite some time when I last looked at
On Thu, Mar 14, 2013 at 07:57:23AM -0500, Geoffrey Hutchison wrote:
I have previously asked some questions here about bond-order/atom type
detection and we are now going through a dataset of ~2000 molecules
manually to see whether double bonds generated by OB are in the right
place.
On 2013-03-14 13:57, Geoffrey Hutchison wrote:
Is there a RESP module in OB? I have code that does this rather well,
the only thing that does not work exactly as it should is symmetry
detection (to find atoms that should have the same charge because of
symmetry).
There is not a RESP module.
On 2013-03-13 22:15, Noel O'Boyle wrote:
Hey all,
I'm thinking about giving a CINF flash talk at the Spring ACS on
What's new and cooking in OB.
It's somewhat rough, but here are the items I have so far. I've gone
through the commit logs, but there seems to be a bias towards features
I've
Is there a RESP module in OB? I have code that does this rather well,
the only thing that does not work exactly as it should is symmetry
detection (to find atoms that should have the same charge because of
symmetry).
There is not a RESP module. If you have code you'd like to contribute, I
Hey all,
I'm thinking about giving a CINF flash talk at the Spring ACS on
What's new and cooking in OB.
It's somewhat rough, but here are the items I have so far. I've gone
through the commit logs, but there seems to be a bias towards features
I've added (!) so I'd appreciate if you could let me
