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Library profiling: Virtual screening, clustering & molecular descriptors
 Moderators: mvargyas, gimre@chemaxon.com, lantal, dszisz@chemaxon.com
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No new posts 42 molecular quantum numbers
1 jelica.vucicevic 3644 Wed Jun 19, 2013 1:19 pm
mszabo View latest post
No new posts topology filtering
2 tanyakhristova 3715 Wed May 22, 2013 12:24 pm
mszabo View latest post
No new posts Calculating Tanimoto Coefficients
1 swilkens 5290 Fri Apr 19, 2013 7:43 pm
adrian View latest post
No new posts Using GenerateMD to generate ECFP
7 jacob.asiedu 5453 Thu Apr 18, 2013 1:48 am
jasiedu View latest post
No new posts Problems reading molfile and sdf files of a molecule
7 raquelmarisa3 5845 Thu Mar 07, 2013 10:49 am
raquelmarisa View latest post
No new posts Urgent: Is there a configuration xml for CFParamaters class?
12 hakimeezz 5490 Wed Feb 27, 2013 11:25 pm
dolunay View latest post
No new posts Difference between LOGD and LOGDcalculator
6 raquelmarisa3 4172 Wed Feb 20, 2013 5:05 pm
raquelmarisa View latest post
No new posts Java code/API to do the clustering
4 lid17 4463 Thu Feb 07, 2013 2:23 pm
mszabo View latest post
No new posts CFTanimoto Values using JChem for Excel
3 draissa 3520 Sun Jan 27, 2013 8:49 pm
lantal View latest post
No new posts Generatemd - RF
4 raquelmarisa3 3427 Thu Jan 24, 2013 4:35 pm
raquelmarisa View latest post
No new posts BCUT config xml
1 chupvl 2838 Tue Dec 04, 2012 10:28 pm
mvargyas View latest post
No new posts Setting the Dissimilarity Threshold in ScreenMD
4 dennis 3686 Tue Nov 27, 2012 1:37 pm
dmoccia View latest post
No new posts Scripting GenerateMD for large database sets
13 dennis 5285 Thu Nov 22, 2012 5:30 pm
mvigula View latest post
No new posts Weak acids or base
1 ahuvacern 2635 Wed Nov 07, 2012 6:38 pm
zmohacsi View latest post
No new posts Could not find the main class: chemaxon.clustering.ward
3 atstrong 3300 Thu Nov 01, 2012 12:15 am
gimre@chemaxon.com View latest post
No new posts CompoundID in LibraryMCS
1 anrochani 2763 Mon Oct 01, 2012 11:58 am
mvargyas View latest post
No new posts results of ECFP in chemaxon are different with those in PLP
5 binchen 3541 Tue Sep 25, 2012 10:02 pm
binchenindiana View latest post
No new posts How to create FCFP object?
1 bzhou 2884 Fri Sep 07, 2012 8:51 am
pkovacs84 View latest post
No new posts Can Ward output tanimoto distance?
1 bzhou 3637 Tue Aug 14, 2012 11:33 am
mvigula View latest post
No new posts Clustering and speed
1 nhp2001 3126 Tue Aug 14, 2012 8:52 am
mszabo View latest post
No new posts How to propagate an ID tag in SDF via JKlustor
5 jji 5429 Fri Aug 10, 2012 4:57 pm
gimre@chemaxon.com View latest post
No new posts Understanding LibMCS Report
1 nhp2001 2762 Thu Aug 09, 2012 7:54 am
Szabolcs View latest post
No new posts LibMCS : time consuming ?
1 florent.chevillard 2960 Wed Apr 25, 2012 10:59 am
mvargyas View latest post
No new posts How do I print libMCS report for publication purposes?
1 nhp2001 3263 Wed Apr 04, 2012 8:34 am
mvargyas View latest post
No new posts ECFP as descriptor
7 ph07nr.tawari 5562 Mon Mar 05, 2012 9:18 am
mvargyas View latest post
No new posts "Unfolding" a fixed-length ECFP
5 o.p.pukalov 3928 Fri Feb 10, 2012 11:16 am
mvargyas View latest post
No new posts Save LibraryMCS results
11 andrey.ivanov 5378 Tue Jan 31, 2012 12:41 pm
mvargyas View latest post
No new posts Mapping results from cluster back to smiles
1 cc755129 3405 Wed Jan 04, 2012 9:15 pm
gimre@chemaxon.com View latest post
No new posts Need to compute a similarity matrix for 250,000 compounds
22 mgilson 15851 Fri Dec 16, 2011 2:48 pm
mvargyas View latest post
No new posts Tanimoto index in JChem Excel
6 damon.wallinfahimi 7965 Tue Dec 13, 2011 3:48 pm
Szabolcs View latest post
No new posts libmcs memory issue
1 gonzalo.colmenarejo 3188 Mon Dec 12, 2011 11:46 am
mvargyas View latest post
No new posts libMCS
2 francesca.milletti 3170 Tue Nov 22, 2011 7:31 pm
francesca2010 View latest post
No new posts CFGenerator Constructor
3 swilkens 3584 Fri Nov 18, 2011 9:04 am
pkovacs84 View latest post
No new posts Jklustor for 100,000+ library
1 adam.idone 2844 Wed Nov 02, 2011 10:29 pm
mvargyas View latest post
No new posts Finding natural products
3 mgilson 3232 Fri Oct 28, 2011 4:10 pm
vpalfi@chemaxon.com View latest post
No new posts Chemaxon Java classes from Matlab
9 omarga 5744 Thu Sep 15, 2011 8:01 am
pkovacs84 View latest post
No new posts 'sphere exclusion' clustering - the speed of performance
14 rasulev 7321 Tue Sep 13, 2011 5:40 pm
mvargyas View latest post
No new posts JKlustor in web app
2 ceara.3.rea 2966 Mon Sep 12, 2011 3:47 pm
mvargyas View latest post
No new posts JKlustor related documents
0 gimre 2909 Fri Sep 02, 2011 2:23 pm
gimre@chemaxon.com View latest post
No new posts GenerFP and GenerateMD
15 kuang 18823 Fri Sep 02, 2011 1:42 pm
mvargyas View latest post
No new posts ScreenMD and database connections
1 erin.bolstad 2484 Fri Aug 26, 2011 1:04 pm
mvargyas View latest post
No new posts command line JKlustor - how to cluster test set?
10 lenny 4923 Wed Aug 24, 2011 2:24 pm
nanomed View latest post
No new posts issue with CFP descriptors
4 gonzalo.colmenarejo 3034 Wed Aug 03, 2011 6:04 pm
gimre@chemaxon.com View latest post
No new posts JKlustor GUI
3 andrey.ivanov 2740 Tue Aug 02, 2011 2:48 pm
mvargyas View latest post
No new posts mcs for a set of molecules
5 gonzalo.colmenarejo 2838 Fri Jul 29, 2011 8:19 am
mvargyas View latest post
No new posts License Problem
1 madeleine.seeland 2141 Fri Jul 15, 2011 1:42 pm
pkovacs84 View latest post
No new posts LibMCS algorithm
1 s.wollenhaupt 2152 Thu Jul 14, 2011 3:59 pm
mvargyas View latest post
No new posts import smiles file
1 gonzalo.colmenarejo 2321 Wed Jun 29, 2011 4:08 pm
avolford View latest post
No new posts Generation of multiple descriptors
7 ahmed 5661 Wed Jun 29, 2011 12:20 pm
mvargyas View latest post
No new posts screenmd ECFP Tanimoto threshold
2 pihan 3495 Tue Jun 21, 2011 2:03 pm
emilie.pihan View latest post
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