On Feb 22, 2009, at 12:51 PM, Greg Landrum wrote:
BTW: looks like you forgot the attachment.
D'oh!
# Written by Andrew Dalke da...@dalkescientific.com
# Andrew Dalke Scientific, AB, Gothenburg, Sweden
# This document has been released to the public domain.
# Data set comes CACTVS keys,
On Feb 17, 2009, at 8:30 PM, Andrew Dalke wrote:
Thanks for the link. I've read [Andrew Smellie's] paper now. It's very
nicely written, clear, with good background, description,
and results,
...
Andrew Smellie didn't take what I thought would be
the obvious next step and use a trie (probably
On Feb 17, 2009, at 12:40 PM, Greg Landrum wrote:
Well, now I'm incredibly behind in all this. I will try to slowly
catch up.
That'll teach you not to take a vacation. ;)
Seriously though, I was writing as I worked, which means there's
a lot of verbiage and places where I wasn't clear on
On Feb 13, 2009, at 6:41 AM, Greg Landrum wrote:
I'm leaving for vacation this morning and have limited time, so I'm
going to just attach my test data. The rest I'm really looking forward
to spending some time with later. I will have email access while gone,
but I won't be as responsive as
On Feb 10, 2009, at 3:11 PM, Greg Landrum wrote:
It would be quite interesting to use the new Ullmann code as a
framework and do an implementation of the VF or VF2 algorithms used in
vflib.
I was surprised to see that there's a public BGL implementation
of Ullman. I've seen mentions that
Andrew Dalke da...@dalkescientific.com
12.02.2009 14:56
To
RDKit Discuss rdkit-discuss@lists.sourceforge.net
cc
Subject
Re: [Rdkit-discuss] Optimizing SSS in the RDKit
On Feb 12, 2009, at 8:46 AM, Greg Landrum wrote:
I'm either not understanding completely or I disagree. The queries
were
On Thu, Feb 12, 2009 at 2:55 PM, Andrew Dalke da...@dalkescientific.com wrote:
On Feb 12, 2009, at 8:46 AM, Greg Landrum wrote:
I'm either not understanding completely or I disagree. The queries
were constructed by fragmenting the molecules I searched through, so
I'd expect lots of
Dear all
Andrew's question about fingerprints hit me at the right time: I had
just finished doing some optimization work on the RDKit substructure
search machinery (removing the vflib dependency). The details are
here:
http://code.google.com/p/rdkit/wiki/SubgraphIsomorphismOptimization
It would
To
RDKit Discuss rdkit-discuss@lists.sourceforge.net
cc
Subject
[Rdkit-discuss] Optimizing SSS in the RDKit
Dear all
Andrew's question about fingerprints hit me at the right time: I had
just finished doing some optimization work on the RDKit substructure
search machinery (removing the vflib
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