[Rdkit-discuss] PIL - molecule depiction

2012-05-07 Thread Paul . Czodrowski
Dear RDKitters, when typing in from rdkit.sping import PIL I end up in this error message Traceback (most recent call last): File stdin, line 1, in module File /SW/python/x86_64/2.6/lib/python2.6/site-packages/rdkit/sping/PIL/__init__.py, line 2, in module from pidPIL import * File

Re: [Rdkit-discuss] speed of Tanimoto similarity calculations

2012-05-07 Thread Gonzalo Colmenarejo-Sanchez
Hi, I'm trying my Tanimoto similarity calculations program with the improved non-release version and I get this error message at runtime: /home/colmeg00/lt/bin/tanird: symbol lookup error: /home/colmeg00/lt/bin/tanird: undefined symbol:

Re: [Rdkit-discuss] PIL - molecule depiction

2012-05-07 Thread Paul Emsley
On 07/05/12 12:49, paul.czodrow...@merckgroup.com wrote: Dear RDKitters, when typing in from rdkit.sping import PIL I end up in this error message Traceback (most recent call last): File stdin, line 1, inmodule File

Re: [Rdkit-discuss] PIL - molecule depiction

2012-05-07 Thread Greg Landrum
On Mon, May 7, 2012 at 1:49 PM, paul.czodrow...@merckgroup.com wrote: Dear RDKitters, when typing in from rdkit.sping import PIL I end up in this error message Traceback (most recent call last):  File stdin, line 1, in module  File

Re: [Rdkit-discuss] PIL - molecule depiction

2012-05-07 Thread Paul . Czodrowski
Dear Greg, Dear Paul, thanks for your prompt answers! Dear RDKitters, when typing in from rdkit.sping import PIL I end up in this error message Traceback (most recent call last):  File stdin, line 1, in module  File

Re: [Rdkit-discuss] speed of Tanimoto similarity calculations

2012-05-07 Thread Uwe Hoffmann
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

Re: [Rdkit-discuss] PIL - molecule depiction

2012-05-07 Thread Greg Landrum
On Mon, May 7, 2012 at 3:59 PM, paul.czodrow...@merckgroup.com wrote: Dear Greg, Dear Paul, thanks for your prompt answers! Dear RDKitters, when typing in from rdkit.sping import PIL I end up in this error message Traceback (most recent call last):  File stdin, line 1, in

Re: [Rdkit-discuss] speed of Tanimoto similarity calculations

2012-05-07 Thread Paul Emsley
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

Re: [Rdkit-discuss] building models using descriptors

2012-05-07 Thread Greg Landrum
On Wed, May 2, 2012 at 2:05 PM, Igor Filippov igor.v.filip...@gmail.com wrote: Dear Colleagues, I am following the tutorials at http://code.google.com/p/rdkit/wiki/BuildingModelsUsingDescriptors1 and http://code.google.com/p/rdkit/wiki/BuildingModelsUsingFingerprints1 to use RDKit to build

Re: [Rdkit-discuss] building models using descriptors

2012-05-07 Thread Igor Filippov
Thank you, Greg! As always, right on the mark! If I may bother you just a bit more :) Here's the example output: *** Vote Results *** misclassified: 93/242 (%38.43) 93/242 (%38.43) Why the same set of numbers is printed twice? average correct confidence:0.8520 average