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Library profiling: Virtual screening, clustering & molecular descriptors
 Moderators: mvargyas, gimre, lantal, dszisz
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No new posts Sticky: JKlustor, screen and descriptors API
2 gimre 15454 Tue Oct 08, 2013 12:10 am
gimre View latest post
This topic is locked: you cannot edit posts or make replies. Sticky: Useful resources
0 aallardyce 34071 Tue Jun 01, 2004 11:24 am
aallardyce@chemaxon.com View latest post
No new posts Doubts about the pharma-frag.xml example
0 alexandrefassio 18246 Tue May 31, 2016 8:53 pm
ehfassio View latest post
No new posts Multiple queries in Screen3D
0 kumar.anupriya 11824 Thu Apr 21, 2016 11:40 am
anupriyakumar View latest post
No new posts ECFP Hash - JChem vs RDKit
1 elena.caceres 11850 Mon Feb 29, 2016 10:18 am
gimre View latest post
No new posts Differentiate two similar fingerprints
1 cleoho175 12131 Wed Jan 13, 2016 1:59 pm
gimre View latest post
No new posts Non-binary fingerprints
11 jas 24486 Wed Dec 16, 2015 11:09 am
dszisz View latest post
No new posts calculation of a tanimoto similarity matrix in cmd
5 e.samaras 13289 Mon Nov 30, 2015 11:37 am
dszisz View latest post
No new posts Jklustor listening server has no images
1 william.yuan 11150 Mon Oct 12, 2015 5:31 pm
gimre View latest post
No new posts what it the default threshold for cllustering in LibMCS ?
0 e.samaras 12349 Mon Aug 03, 2015 11:47 am
Eleftherios Samaras View latest post
No new posts libMCS clustering algorithm question
4 e.samaras 13258 Wed Jul 15, 2015 1:07 pm
dszisz View latest post
No new posts Which fingerprint in LibMCS? MinimumCS?
5 e.samaras 12922 Wed Jun 03, 2015 3:43 pm
dszisz View latest post
No new posts Jklustor wrstat
2 ceara.3.rea 11791 Thu May 28, 2015 6:50 pm
gimre View latest post
No new posts Advice on Molecular Similarity by Shape akin to ROCS?
5 rjrich 13746 Tue May 26, 2015 3:58 pm
dszisz View latest post
No new posts exporting dendrogram of MCS lib to excel & centromere
10 e.samaras 15962 Mon May 18, 2015 4:30 pm
Eleftherios Samaras View latest post
No new posts Tanimoto dissimilarity results question
4 e.samaras 13462 Mon May 18, 2015 12:05 pm
Eleftherios Samaras View latest post
No new posts how to calculate a similarity matrix in command line
4 e.samaras 12752 Mon May 18, 2015 12:02 pm
Eleftherios Samaras View latest post
No new posts Tanimoto calculation
7 bjoern-oliver.gohlke 15095 Wed Apr 29, 2015 10:35 am
dszisz View latest post
No new posts identifying functional groups
1 lauren.newton 12149 Tue Mar 17, 2015 2:00 pm
dszisz View latest post
No new posts screenmd Bad XML configuration string
3 tjo 13226 Fri Mar 06, 2015 4:09 pm
tjod View latest post
No new posts output using jklustor - newbie
0 victoriaccorey 12721 Thu Feb 12, 2015 5:58 pm
vcorey View latest post
No new posts ECFPFeatureLookup Fails to find Feature for ID
1 swilkens 16326 Fri Dec 05, 2014 1:28 pm
gimre View latest post
No new posts Missing molecule ID in jklustor
7 zhou 16091 Fri Nov 14, 2014 10:27 pm
wilkssj View latest post
No new posts Tversky similarity for ECFP4 (JChem)
1 axru6461 12355 Thu Nov 13, 2014 2:12 pm
lantal View latest post
No new posts Some basic help?
1 alexander.minidis 11757 Wed Nov 12, 2014 11:51 am
dszisz View latest post
No new posts NullPointerException from PFGenerator
1 mrsouthern 11858 Mon Sep 29, 2014 1:58 pm
lantal View latest post
No new posts Recent issues with Screen3D
1 brownle 11717 Wed Sep 17, 2014 2:14 pm
dszisz View latest post
No new posts how to address blank values in pmapper results
2 alexandrefassio 12158 Fri Sep 05, 2014 1:10 pm
ehfassio View latest post
No new posts First Zagreb index with JChem or Excel Plugin
3 mgoubko 12374 Tue Sep 02, 2014 4:33 pm
mikegoubko View latest post
No new posts screen3d not converging
4 aacev007 12663 Wed Aug 27, 2014 4:03 pm
dszisz View latest post
No new posts FCFP4 Tanimoto similarity of JCHEM and Pipeline Pilot
3 csachsevasquez 14051 Wed Aug 27, 2014 1:39 pm
lantal View latest post
No new posts persistent error regarding smiles
1 aacev007 12885 Tue Aug 12, 2014 9:06 pm
ajaceves View latest post
No new posts Diverse Compound Selector
6 swilkens 18613 Tue Aug 12, 2014 2:14 pm
bdavid View latest post
No new posts ECFPParameters problem: org.xml.sax.SAXException
7 chemaxon.20.dlahr 15141 Wed Jul 23, 2014 6:18 pm
dllahr View latest post
No new posts Jarvis Patrick API / JARP command line differences
4 marianne.seijo 13600 Wed Jul 23, 2014 5:29 pm
gimre View latest post
No new posts Diverse subset selection
1 analuisa.novodeoliveira 12467 Fri Jul 18, 2014 5:54 pm
gimre View latest post
No new posts ECFP Feature Lookup Degeneracy
1 srensi 12878 Fri Jul 18, 2014 5:30 pm
gimre View latest post
No new posts CF/ECFP Fingerprint representations
1 Flachsenberg 11240 Fri Jul 18, 2014 5:25 pm
gimre View latest post
No new posts Tanimoto similarity between two compounds
2 marianne.seijo 12395 Fri Jul 18, 2014 4:41 pm
gimre View latest post
No new posts Need XML tags definitions and options for descriptors
4 marianne.seijo 13314 Thu Jul 17, 2014 3:27 pm
zmohacsi View latest post
No new posts BCUTs
4 evert.homan 15372 Fri Jun 13, 2014 9:12 am
lantal View latest post
No new posts Definition of parameters in LibMCS
3 nhp2001 15095 Fri May 23, 2014 3:47 pm
lantal View latest post
No new posts 3D aligned structures in different colours
3 rsaraiva 13483 Wed Apr 23, 2014 2:57 pm
dszisz View latest post
No new posts LibraryMCS NullPointerException
3 swilkens 13114 Wed Apr 16, 2014 1:42 pm
lantal View latest post
No new posts ChemAxon Java Classes with Matlab...
1 ysim 14706 Fri Nov 29, 2013 2:16 pm
lantal View latest post
No new posts CFParameters construction failure under jython
1 florent.petronin 13186 Wed Nov 20, 2013 4:59 pm
lantal View latest post
No new posts !!About Tanimoto Dissimilarity
5 hakimeezz 15212 Tue Nov 05, 2013 3:55 pm
dolunay View latest post
No new posts Descriptors
1 jelica.vucicevic 12214 Wed Aug 21, 2013 9:29 pm
lantal View latest post
No new posts Fingerprint question
5 igor.nikolsk 15181 Mon Jul 22, 2013 10:19 am
gimre View latest post
No new posts GenerateMD example: tag is missing
5 anna.lovrics 14641 Sat Jul 20, 2013 3:37 pm
lovricsa View latest post
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