/include
Does anyone have a clue on what's going on?
Thanks,
Gonzalo
-Original Message-
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 23 April 2012 11:13
To: Gonzalo Colmenarejo-Sanchez
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] speed of Tanimoto
hi,
Am 07.05.2012 14:40, schrieb Gonzalo Colmenarejo-Sanchez:
Hi,
I'm using these compilation options:
g++ -o tanird tanird.cpp -I$RDBASE/Code -I$RDBASE/Extern -L$RDBASE/lib
-lChemReactions -lFileParsers -lSmilesParse -lDepictor -lSubstructMatch
-lGraphMol -lDataStructs -lRDGeometryLib
On 07/05/12 15:13, Uwe Hoffmann wrote:
hi,
Am 07.05.2012 14:40, schrieb Gonzalo Colmenarejo-Sanchez:
Hi,
I'm using these compilation options:
g++ -o tanird tanird.cpp -I$RDBASE/Code -I$RDBASE/Extern -L$RDBASE/lib
-lChemReactions -lFileParsers -lSmilesParse -lDepictor -lSubstructMatch
: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] speed of Tanimoto similarity calculations
On Sat, Apr 21, 2012 at 8:13 AM, Greg Landrum greg.land...@gmail.com wrote:
One of the things on my ToDo list is to revisit the fingerprint
representation in the RDKit with an eye
On Fri, Apr 20, 2012 at 10:13 AM, Gonzalo Colmenarejo-Sanchez
gonzalo.2.colmenar...@gsk.com wrote:
I have performed a similarity matrix calculation of 4176 X 4016 molecules
with a program using the RDKit and it took 401 seconds. The same program
with the same sets of molecules and using the
Hi,
I have performed a similarity matrix calculation of 4176 X 4016 molecules with
a program using the RDKit and it took 401 seconds. The same program with the
same sets of molecules and using the Daylight toolkit took 19 seconds.
Has anybody observed similar results? The main difference in
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