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
Dear all,
If you are using the RDKit from C++, please take a look at this wiki
page, which describes an upcoming change to the API of ROMols:
http://code.google.com/p/rdkit/wiki/ChangingGraphProperties
If you use the code from Python, this does not affect you.
Best Regards,
-greg
Hi Greg,
Thank you very much - it all works now.
Another question - I still have boost 1.35 and I have noticed you are using
1.36. I want to pick up the latest dev. from svn and according to your
message about C++ API changes do the fixes I need to implement in my code.
The problem is - from
Dear Evgueni,
On Thu, Feb 12, 2009 at 10:22 AM, Evgueni Kolossov ekolos...@gmail.com wrote:
Thank you very much - it all works now.
Glad to hear it.
Another question - I still have boost 1.35 and I have noticed you are using
1.36. I want to pick up the latest dev. from svn and according to
Thank you very much
2009/2/12 Greg Landrum greg.land...@gmail.com
Dear Evgueni,
On Thu, Feb 12, 2009 at 10:22 AM, Evgueni Kolossov ekolos...@gmail.com
wrote:
Thank you very much - it all works now.
Glad to hear it.
Another question - I still have boost 1.35 and I have noticed you
On Thu, Feb 12, 2009 at 11:53 AM, Evgueni Kolossov ekolos...@gmail.com wrote:
I have noticed a new version of bjam as well (3.1.17).
have you tryed it?
Yes, that's what I've been using: it works without problems.
I should do a table/matrix of the versions of compilers, OSs, boost
versions,
Would be interesting to take a set of compounds and look at a correlation
matrix - maybe one can identify a set of generally discriminating bits
that can be used for screening ? Probably not but it could be worth a try
... then memory would go down as well as discriminating power up?
Nik
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
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