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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 Sticky: JKlustor, screen and descriptors API
2 gimre 30396 Tue Oct 08, 2013 12:10 am
gimre@chemaxon.com View latest post
This topic is locked: you cannot edit posts or make replies. Sticky: Useful resources
0 aallardyce 39923 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 24811 Tue May 31, 2016 8:53 pm
ehfassio View latest post
No new posts Multiple queries in Screen3D
0 kumar.anupriya 18979 Thu Apr 21, 2016 11:40 am
anupriyakumar View latest post
No new posts ECFP Hash - JChem vs RDKit
1 elena.caceres 21019 Mon Feb 29, 2016 10:18 am
gimre@chemaxon.com View latest post
No new posts Differentiate two similar fingerprints
1 cleoho175 17288 Wed Jan 13, 2016 1:59 pm
gimre@chemaxon.com View latest post
No new posts Non-binary fingerprints
11 jas 30209 Wed Dec 16, 2015 11:09 am
dszisz@chemaxon.com View latest post
No new posts calculation of a tanimoto similarity matrix in cmd
5 e.samaras 19930 Mon Nov 30, 2015 11:37 am
dszisz@chemaxon.com View latest post
No new posts Jklustor listening server has no images
1 william.yuan 18730 Mon Oct 12, 2015 5:31 pm
gimre@chemaxon.com View latest post
No new posts what it the default threshold for cllustering in LibMCS ?
0 e.samaras 17799 Mon Aug 03, 2015 11:47 am
Eleftherios Samaras View latest post
No new posts libMCS clustering algorithm question
4 e.samaras 18519 Wed Jul 15, 2015 1:07 pm
dszisz@chemaxon.com View latest post
No new posts Which fingerprint in LibMCS? MinimumCS?
5 e.samaras 19247 Wed Jun 03, 2015 3:43 pm
dszisz@chemaxon.com View latest post
No new posts Jklustor wrstat
2 ceara.3.rea 17298 Thu May 28, 2015 6:50 pm
gimre@chemaxon.com View latest post
No new posts Advice on Molecular Similarity by Shape akin to ROCS?
5 rjrich 19028 Tue May 26, 2015 3:58 pm
dszisz@chemaxon.com View latest post
No new posts exporting dendrogram of MCS lib to excel & centromere
10 e.samaras 22022 Mon May 18, 2015 4:30 pm
Eleftherios Samaras View latest post
No new posts Tanimoto dissimilarity results question
4 e.samaras 18577 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 23323 Mon May 18, 2015 12:02 pm
Eleftherios Samaras View latest post
No new posts Tanimoto calculation
7 bjoern-oliver.gohlke 22883 Wed Apr 29, 2015 10:35 am
dszisz@chemaxon.com View latest post
No new posts identifying functional groups
1 lauren.newton 16959 Tue Mar 17, 2015 2:00 pm
dszisz@chemaxon.com View latest post
No new posts screenmd Bad XML configuration string
3 tjo 19585 Fri Mar 06, 2015 4:09 pm
tjod View latest post
No new posts output using jklustor - newbie
0 victoriaccorey 33151 Thu Feb 12, 2015 5:58 pm
vcorey View latest post
No new posts ECFPFeatureLookup Fails to find Feature for ID
1 swilkens 28926 Fri Dec 05, 2014 1:28 pm
gimre@chemaxon.com View latest post
No new posts Missing molecule ID in jklustor
7 zhou 23231 Fri Nov 14, 2014 10:27 pm
wilkssj View latest post
No new posts Tversky similarity for ECFP4 (JChem)
1 axru6461 20690 Thu Nov 13, 2014 2:12 pm
lantal View latest post
No new posts Some basic help?
1 alexander.minidis 16704 Wed Nov 12, 2014 11:51 am
dszisz@chemaxon.com View latest post
No new posts NullPointerException from PFGenerator
1 mrsouthern 18199 Mon Sep 29, 2014 1:58 pm
lantal View latest post
No new posts Recent issues with Screen3D
1 brownle 16578 Wed Sep 17, 2014 2:14 pm
dszisz@chemaxon.com View latest post
No new posts how to address blank values in pmapper results
2 alexandrefassio 20124 Fri Sep 05, 2014 1:10 pm
ehfassio View latest post
No new posts First Zagreb index with JChem or Excel Plugin
3 mgoubko 18452 Tue Sep 02, 2014 4:33 pm
mikegoubko View latest post
No new posts screen3d not converging
4 aacev007 18056 Wed Aug 27, 2014 4:03 pm
dszisz@chemaxon.com View latest post
No new posts FCFP4 Tanimoto similarity of JCHEM and Pipeline Pilot
3 csachsevasquez 19308 Wed Aug 27, 2014 1:39 pm
lantal View latest post
No new posts persistent error regarding smiles
1 aacev007 18254 Tue Aug 12, 2014 9:06 pm
ajaceves View latest post
No new posts Diverse Compound Selector
6 swilkens 24004 Tue Aug 12, 2014 2:14 pm
bdavid View latest post
No new posts ECFPParameters problem: org.xml.sax.SAXException
7 chemaxon.20.dlahr 28643 Wed Jul 23, 2014 6:18 pm
dllahr View latest post
No new posts Jarvis Patrick API / JARP command line differences
4 marianne.seijo 18676 Wed Jul 23, 2014 5:29 pm
gimre@chemaxon.com View latest post
No new posts Diverse subset selection
1 analuisa.novodeoliveira 30957 Fri Jul 18, 2014 5:54 pm
gimre@chemaxon.com View latest post
No new posts ECFP Feature Lookup Degeneracy
1 srensi 18152 Fri Jul 18, 2014 5:30 pm
gimre@chemaxon.com View latest post
No new posts CF/ECFP Fingerprint representations
1 Flachsenberg 16924 Fri Jul 18, 2014 5:25 pm
gimre@chemaxon.com View latest post
No new posts Tanimoto similarity between two compounds
2 marianne.seijo 17691 Fri Jul 18, 2014 4:41 pm
gimre@chemaxon.com View latest post
No new posts Need XML tags definitions and options for descriptors
4 marianne.seijo 18416 Thu Jul 17, 2014 3:27 pm
zmohacsi View latest post
No new posts BCUTs
4 evert.homan 22125 Fri Jun 13, 2014 9:12 am
lantal View latest post
No new posts Definition of parameters in LibMCS
3 nhp2001 22364 Fri May 23, 2014 3:47 pm
lantal View latest post
No new posts 3D aligned structures in different colours
3 rsaraiva 19025 Wed Apr 23, 2014 2:57 pm
dszisz@chemaxon.com View latest post
No new posts LibraryMCS NullPointerException
3 swilkens 19664 Wed Apr 16, 2014 1:42 pm
lantal View latest post
No new posts ChemAxon Java Classes with Matlab...
1 ysim 29200 Fri Nov 29, 2013 2:16 pm
lantal View latest post
No new posts CFParameters construction failure under jython
1 florent.petronin 19955 Wed Nov 20, 2013 4:59 pm
lantal View latest post
No new posts !!About Tanimoto Dissimilarity
5 hakimeezz 20503 Tue Nov 05, 2013 3:55 pm
dolunay View latest post
No new posts Descriptors
1 jelica.vucicevic 17068 Wed Aug 21, 2013 9:29 pm
lantal View latest post
No new posts Fingerprint question
5 igor.nikolsk 20551 Mon Jul 22, 2013 10:19 am
gimre@chemaxon.com View latest post
No new posts GenerateMD example: tag is missing
5 anna.lovrics 19904 Sat Jul 20, 2013 3:37 pm
lovricsa View latest post
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