Library profiling: Virtual screening, clustering & molecular descriptors

Topic Posts Author Date
Doubts about the pharma-frag.xml example 1 User 1e237584a2 31-05-2016 19:53:12
Multiple queries in Screen3D 1 User 6320571902 21-04-2016 10:40:27
ECFP Hash - JChem vs RDKit 2 User 890a7e529a 25-02-2016 23:06:36
Differentiate two similar fingerprints 2 User 21740a6b22 11-01-2016 17:39:32
calculation of a tanimoto similarity matrix in cmd 6 User 6b694845c2 05-11-2015 17:14:10
Jklustor listening server has no images 2 User e588c7c7a2 07-10-2015 22:23:19
what it the default threshold for cllustering in LibMCS ? 1 User 6b694845c2 03-08-2015 10:47:04
Advice on Molecular Similarity by Shape akin to ROCS? 6 User 8c57fe7217 24-05-2015 22:05:12
Which fingerprint in LibMCS? MinimumCS? 6 User 6b694845c2 20-05-2015 11:32:31
Tanimoto dissimilarity results question 5 User 6b694845c2 14-05-2015 15:33:21
libMCS clustering algorithm question 5 User 6b694845c2 14-05-2015 15:03:45
Jklustor wrstat 3 User 6d24b35814 12-05-2015 10:31:23
how to calculate a similarity matrix in command line 5 User 6b694845c2 10-05-2015 16:59:31
exporting dendrogram of MCS lib to excel & centromere 11 User 6b694845c2 29-04-2015 09:30:46
identifying functional groups 2 User 1357fb3abb 12-03-2015 14:27:44
screenmd Bad XML configuration string 4 User aed4f53879 24-02-2015 19:51:28
output using jklustor - newbie 1 User 73cf905fc0 12-02-2015 16:58:49
Tanimoto calculation 8 User d0132fa8bc 19-01-2015 15:12:05
ECFPFeatureLookup Fails to find Feature for ID 2 User 2347372188 20-11-2014 18:00:26
Some basic help? 2 User 9df74a15a4 05-11-2014 12:34:59
Tversky similarity for ECFP4 (JChem) 2 User 1617557bc2 16-10-2014 14:42:55
NullPointerException from PFGenerator 2 User 121285d3c7 15-09-2014 20:24:47
Recent issues with Screen3D 2 User ac9e79dc7d 13-09-2014 20:59:42
how to address blank values in pmapper results 3 User 1e237584a2 03-09-2014 19:57:31
First Zagreb index with JChem or Excel Plugin 4 User 954f1b2ec2 22-08-2014 07:55:05
screen3d not converging 5 User b4f15198ac 19-08-2014 03:41:09
persistent error regarding smiles 2 User b4f15198ac 12-08-2014 02:36:09
Diverse subset selection 2 User 8a73bbc4d4 18-07-2014 16:49:49
ECFPParameters problem: org.xml.sax.SAXException 8 User 22337819af 16-07-2014 18:42:21
Need XML tags definitions and options for descriptors 5 User 8052c55234 16-07-2014 15:58:11
Tanimoto similarity between two compounds 3 User 8052c55234 14-07-2014 15:57:14
CF/ECFP Fingerprint representations 2 User 61e6d0ff7a 12-07-2014 16:58:10
Jarvis Patrick API / JARP command line differences 5 User 8052c55234 09-07-2014 09:33:14
ECFP Feature Lookup Degeneracy 2 User 03a78c950c 14-05-2014 05:02:11
BCUTs 5 User 8a7878ec6d 09-05-2014 11:42:19
FCFP4 Tanimoto similarity of JCHEM and Pipeline Pilot 4 User abcdea6f24 10-04-2014 14:54:45
3D aligned structures in different colours 4 User b161ad41c7 09-04-2014 17:14:43
LibraryMCS NullPointerException 4 User 2347372188 25-03-2014 15:48:20
ChemAxon Java Classes with Matlab... 2 User c1eed8df30 26-11-2013 00:17:13
CFParameters construction failure under jython 2 User ed9697d993 18-11-2013 13:50:05
!!About Tanimoto Dissimilarity 6 User 3d07a7b484 30-10-2013 22:24:20
Descriptors 2 User dd15e45c61 20-08-2013 19:40:21
JKlustor, screen and descriptors API 3 ChemAxon 8b644e6bf4 05-08-2013 12:23:10
GenerateMD example: tag is missing 6 User fc80487671 12-07-2013 14:41:55
Fingerprint question 6 User 9e11ee2bf3 01-07-2013 15:01:43
42 molecular quantum numbers 2 User dd15e45c61 19-06-2013 09:09:20
topology filtering 3 User 80d15742d5 14-05-2013 14:20:29
Missing molecule ID in jklustor 8 User 8139ea8dbd 13-05-2013 03:15:45
Calculating Tanimoto Coefficients 2 User 2347372188 19-04-2013 16:25:12
Using GenerateMD to generate ECFP 8 User 13b12cda82 13-04-2013 13:42:29
Urgent: Is there a configuration xml for CFParamaters class? 13 User 3d07a7b484 23-02-2013 20:40:36
Problems reading molfile and sdf files of a molecule 8 User d27b99d458 20-02-2013 16:18:45
Difference between LOGD and LOGDcalculator 7 User d27b99d458 14-02-2013 10:55:26
Java code/API to do the clustering 5 User 55ffa2f197 29-01-2013 23:53:21
Generatemd - RF 5 User d27b99d458 18-01-2013 10:53:01
CFTanimoto Values using JChem for Excel 4 User 49a17482ef 15-01-2013 16:01:25
BCUT config xml 2 User 9f43a5a979 01-12-2012 21:09:50
Setting the Dissimilarity Threshold in ScreenMD 5 User a18e201107 15-11-2012 21:50:36
Weak acids or base 2 User 1a1bdcafc3 05-11-2012 21:23:43
Scripting GenerateMD for large database sets 14 User a18e201107 28-10-2012 21:43:16
Could not find the main class: chemaxon.clustering.ward 4 User d4e43202ac 15-10-2012 20:46:18
CompoundID in LibraryMCS 2 User 0d8815035d 01-10-2012 10:52:24
results of ECFP in chemaxon are different with those in PLP 6 User 0a45234d6e 20-09-2012 19:13:54
How to create FCFP object? 2 User f50dadc210 07-09-2012 00:18:51
Clustering and speed 2 User 711a66e1d5 08-08-2012 15:09:56
Can Ward output tanimoto distance? 2 User f50dadc210 07-08-2012 19:19:39
Understanding LibMCS Report 2 User 711a66e1d5 07-08-2012 16:34:28
LibMCS : time consuming ? 2 User 2b2c2ee399 20-04-2012 08:01:58
How do I print libMCS report for publication purposes? 2 User 711a66e1d5 29-03-2012 18:13:24
"Unfolding" a fixed-length ECFP 6 User 25f41f0c25 23-01-2012 09:43:33
Mapping results from cluster back to smiles 2 User 749645d446 03-01-2012 11:00:59
libmcs memory issue 2 User 62771462e7 07-12-2011 09:54:56
How to propagate an ID tag in SDF via JKlustor 6 User cd46b9a398 07-12-2011 00:12:16
ECFP as descriptor 8 User 5208065412 01-12-2011 12:23:33
CFGenerator Constructor 4 User 2347372188 16-11-2011 00:24:36
Definition of parameters in LibMCS 4 User 711a66e1d5 10-11-2011 21:43:15
libMCS 3 User 48b145d3f5 08-11-2011 18:40:33
Jklustor for 100,000+ library 2 User 0f1e393145 02-11-2011 21:10:37
Tanimoto index in JChem Excel 7 User 949a15025b 01-11-2011 10:44:49
Finding natural products 4 User f28a846261 20-10-2011 23:44:59
Save LibraryMCS results 12 User 6a70db05fb 14-09-2011 14:33:17
JKlustor in web app 3 User 6d24b35814 12-09-2011 12:51:43
JKlustor related documents 1 ChemAxon 8b644e6bf4 02-09-2011 13:23:31
Chemaxon Java classes from Matlab 10 User 99e51048d1 31-08-2011 12:15:12
ScreenMD and database connections 2 User e4183f4538 10-08-2011 17:58:05
Diverse Compound Selector 7 User 2347372188 08-08-2011 23:04:56
JKlustor GUI 4 User 6a70db05fb 31-07-2011 18:29:42
issue with CFP descriptors 5 User 62771462e7 14-07-2011 07:57:42
LibMCS algorithm 2 User ec8f22af42 12-07-2011 07:59:42
License Problem 2 User 820e1cd6b2 11-07-2011 19:30:20
mcs for a set of molecules 6 User 62771462e7 28-06-2011 15:28:44
import smiles file 2 User 62771462e7 24-06-2011 17:40:14
screenmd ECFP Tanimoto threshold 3 User ce5f27518b 16-06-2011 13:52:47
'sphere exclusion' clustering - the speed of performance 15 User 91f8768a43 09-06-2011 14:58:02
incomplete ring systems as MCS from LibMCS 2 User 2650c14de5 07-06-2011 17:03:27
command line JKlustor - how to cluster test set? 11 User ea0ddb6d13 27-05-2011 09:32:17
how to find the most dissimilar molecules 2 User 1cbb912c5a 06-05-2011 07:39:11
construction of molecular fingerprint 2 User 8fbca62edf 04-05-2011 14:18:08
How does screen3D work? 3 User c410c282ca 04-05-2011 09:30:57
download chemaxon package and class 4 User 8fbca62edf 02-05-2011 12:54:51
MCES output 2 User 62771462e7 11-03-2011 10:40:03
LibMCS applet error 2 User ec47cc00a1 08-03-2011 19:13:21
Jarp command-line usage 2 User 6288f3e087 10-02-2011 15:52:05
LibraryMCS Clustering - Ring bonds added to source structure 3 User 6f5b13c404 02-02-2011 14:39:33
Library MCS 2 User b4ce1d3d2f 01-02-2011 19:50:14
ranking compounds by similarity 7 User e67139a5fc 28-01-2011 05:16:56
How to generate the fingerprint value of a Molecule object 2 User 5aca842213 04-01-2011 14:51:30
docking 1 User 30ebce914a 29-12-2010 16:46:35
Common set of atoms 2 User 820e1cd6b2 21-12-2010 08:09:55
screening using scalar descriptors 5 User 1cbb912c5a 15-12-2010 11:47:48
Chemical Fingerprint get 0/1 values 2 User d7e78b975b 11-12-2010 17:04:17
filter out functional groups 7 User 6b1e802ce9 18-11-2010 03:46:56
Substract a substructure from a structure 5 User 820e1cd6b2 26-10-2010 14:22:09
q1_CF_Tan info 2 User 22d10c9ed5 21-10-2010 09:20:49
Error in MCS Computation? 6 User 820e1cd6b2 18-10-2010 09:48:09
Need to compute a similarity matrix for 250,000 compounds 23 User f28a846261 09-10-2010 16:11:57
Help with bm utility please 2 User f50dadc210 17-09-2010 00:19:36
jchem thinks this is a query - then PMapper crashes! 4 User 21b7e0228c 14-09-2010 14:51:41
ECFP fingerprints 3 User d4e43202ac 01-09-2010 14:37:47
libmcs 3 User 2466ee5d97 17-07-2010 13:46:09
Deploy LibMCS results on a webpage 5 User 8da364dcbc 15-07-2010 21:04:46
getTversky throws exception 4 User 7c177bab3b 07-07-2010 11:07:38
Tversky error 3 User 73531e86ff 29-06-2010 14:24:08
Compr to calculate dissimilarity usin molecular descriptors 2 User be4c1293dc 28-06-2010 10:20:07
Ward/JP API 2 User 2347372188 16-06-2010 21:40:35
Generation of multiple descriptors 8 User e94ae98ec6 10-06-2010 15:10:49
libmcs include compound_id in csv output 3 User 2466ee5d97 02-06-2010 12:43:58
input file for screenMD 6 User 5a88369158 25-05-2010 14:57:38
LibMCS Enumerator 2 User 6f5b13c404 24-05-2010 15:07:29
error calculating Tanimoto index 2 User 5a88369158 20-05-2010 21:55:31
Compare molecules with commom and non-commom subgraph 7 User 0f28873a29 29-04-2010 21:17:54
Unexpected API Changes in 5.3? 6 User 6f5b13c404 22-04-2010 13:25:36
error using ward or jarp 2 User 9627e6d784 19-04-2010 11:56:19
pharmacophore fingerprint 6 User f6b3d4b028 01-03-2010 15:46:42
Running Jchem in parallel environment: 4 User be4c1293dc 26-02-2010 06:20:03
Usage of Jarp for scalar descriptors: 2 User be4c1293dc 25-02-2010 07:26:01
LibMCS API 11 User 6f5b13c404 22-02-2010 18:57:36
Generation of multiple descriptors: Pl suggest: 5 User be4c1293dc 12-02-2010 12:18:22
Potential LibraryMCS API bug? 5 User 645142bf0a 29-01-2010 16:05:00
Maximun Not Common Structure?? 7 User 8a54d6f83f 25-01-2010 16:58:25
ScreenMD with Biological Activities 2 User 8001c1a4ec 21-01-2010 18:22:07
Conformational clustering 2 User 2b68687bb8 21-01-2010 09:47:00
MCS results change if target and query are switched 4 User 3cdafe845f 20-01-2010 12:40:01
Different tanimoto scores using compr 9 User ed9697d993 15-12-2009 11:09:15
Functional group identification 2 User f69b4744d5 17-11-2009 02:45:20
ECFP/FCFP Fingerprints in JChem 17 User 2347372188 30-10-2009 17:32:42
JKlustor - Some performance questions 2 User 010ddfdc89 16-10-2009 03:56:43
binary pharmacophore fingerprints 6 User 1cbb912c5a 06-10-2009 09:40:27
chemaxon.sss.search.MCS 8 User 3898c01b63 11-08-2009 20:08:01
MCS MODE_FAST and MODE_TURBO 3 User 3cdafe845f 24-07-2009 13:36:11
libmcs 0.7 - java.lang.NullPointerException 4 User 677b9c22ff 02-06-2009 18:51:37
LibMCS 0.7 stalls with Uncaught error fetching image: 5 User 677b9c22ff 07-05-2009 18:04:35
generatemd usage 2 User 1ea5d9509c 03-04-2009 15:17:18
literature on how jarp was used to compare libraries 2 User 9627e6d784 19-03-2009 10:05:55
Structure clustering in command line on Linux 9 User 8c68bb23cf 11-03-2009 00:33:24
Library MCS 4 User c86c8f8925 10-03-2009 12:50:48
BCUT mismatch?? 6 User 21b7e0228c 10-03-2009 09:56:42
crview 2 User 7d9f893e3a 05-03-2009 15:06:54
Virtual Screening 8 User 078f44ec4a 27-02-2009 09:35:47
Doubt:: JChem>>screenmd 5 User 51f372c3ba 25-02-2009 10:02:14
Relation of Daylight-fingerprint and ChemAxon-fingerprint 6 User a8e6cc7b1c 17-02-2009 15:05:14
Command syntax incorrect 15 User dba550fffe 12-02-2009 10:32:58
Screen use external pharmacophore 2 User dba550fffe 14-01-2009 15:37:35
visualization of libmcs' results 2 User c2d41a4dbe 15-12-2008 16:30:36
Help on using Jarp and Ward 2 User 5c4d96ff1b 08-12-2008 18:10:25
comparison of structural scaffolds from different libraries 16 User 9627e6d784 05-12-2008 15:52:47
about screen 6 User 1cbb912c5a 21-11-2008 10:06:58
MCS question 10 User e7455c8684 18-11-2008 14:51:31
Tversky index 6 User 204415f4a4 13-11-2008 10:17:27
Platt and Randic with or without explicit H? 9 User 677b9c22ff 22-10-2008 06:12:34
MRV copy with libmcs 2 User 677b9c22ff 13-10-2008 18:08:45
CustomDescriptor.getTanimoto() fails 5 User e469f67125 03-10-2008 21:10:43
CFParameters() constructor NullPointerException 4 User e469f67125 01-10-2008 23:03:42
exception handling in libmcs 2 User 677b9c22ff 12-09-2008 19:17:28
LibMCS 0.7 error 115 2 User 677b9c22ff 09-09-2008 18:49:02
LibMCS issues (list) 3 User 677b9c22ff 23-08-2008 07:03:19
LibMCS 0.7 batch file problem with win version 4 User 677b9c22ff 15-08-2008 23:32:16
what is the relationship between the two "-f" para 2 User 7da159d46e 05-08-2008 01:08:19
some questions about the parameter -g(--generate-id) 3 User 7da159d46e 04-08-2008 09:00:43
1-2 Millions of compound clustering 2 User 1d259ba1ce 16-05-2008 14:48:43
Filtering by property in LibMCS 2 User 02a8d3a54e 06-05-2008 02:27:43
how input chemical database into Library MCS? 4 User 1ddf0aab16 12-04-2008 00:15:17
Error while running ward. 3 User 6dd863a614 04-04-2008 06:01:43
createMDTable: priviledges problem 4 User 86810cf9fa 01-04-2008 10:51:56
Chemical and pharmacophore fingerprints parameters 3 User dfbaf76535 11-03-2008 16:00:14
Scalar descriptors in Ward. 8 User 6628eeb49e 28-02-2008 05:19:59
Questions 2 User 395dcbd010 20-12-2007 20:32:37
screenmd error 2 User e9249ba1fe 20-12-2007 18:45:25
Minimum Path length 4 User fdee5ee126 20-12-2007 15:46:11
inabilility of screenmd to calculate tanimoto coefficients 1 User e9249ba1fe 15-12-2007 19:08:58
ESIFt 1 User b339fedd4e 07-12-2007 11:50:26
WARD kelley method problem 3 User 7d9f893e3a 23-11-2007 10:06:52
Screen Installation 5 User d6f5f25dce 02-11-2007 06:21:03
converting smiles directly to binary finger prints 4 User 955ad06ce5 25-10-2007 10:11:15
simple question 16 User e9249ba1fe 21-10-2007 06:37:43
crview -d "list_of_similar_objects" ... 1 User 2793f13b08 27-08-2007 22:20:05
Molecular descriptors metadata 3 User ea0ddb6d13 27-08-2007 14:22:55
What does the flag -r do in a compr-run 2 User fdee5ee126 21-08-2007 12:21:51
Neighborlist.txt in ward & Jarp 2 User e5b3f1c532 02-08-2007 11:28:24
LibMCS , Jarp & Ward? 6 User e5b3f1c532 01-08-2007 07:23:24
Compr ... for all the descritptors 2 User e5b3f1c532 28-07-2007 12:13:16
Request: LibMCS start or run button 5 User 677b9c22ff 27-07-2007 08:28:18
How to retrieve molecules of a specific dissimilarity range? 3 User fdee5ee126 23-07-2007 19:18:27
generatemd java.lang.NullPointerException 7 User a7c284afc4 23-07-2007 11:13:40
how to run compr with floatin point descriptors from cxcalc 5 User fdee5ee126 17-07-2007 06:30:30
libmcs 5.0 clusters aromatics and aliphatics together. 4 User 677b9c22ff 14-07-2007 23:58:32
LibMCS options 5 User 2d31d11602 11-07-2007 15:33:36
LIBMCS 05 crash on some NCI smiles 3 User 677b9c22ff 10-07-2007 06:34:12
LibMCS 0.5 - Sorting smiles gives different cluster numbers? 7 User 677b9c22ff 10-07-2007 06:16:55
Reverse Similarity search 4 User fdee5ee126 08-07-2007 18:48:04
Library MCS save sequence problem 5 User 4800cf36a0 06-07-2007 11:29:18
Types of molecular Descriptors 2 User e5b3f1c532 06-06-2007 10:03:23
ScreenMd-threshold 6 User 4b8a3205dc 05-06-2007 09:10:27
ScreenMD --Dissimilarity metrics 4 User 4b8a3205dc 16-05-2007 05:53:03
Pmapper --pharmcophore recognition.. 2 User 4b8a3205dc 15-05-2007 12:39:21
Non-binary fingerprints 12 User a216001020 02-05-2007 10:27:56
Library MCS: ArrayIndexOutofBounds Exception 5 User c54942f5fd 21-04-2007 03:10:48
How to get the XML configuration editor? 3 User 5e91654a7c 17-04-2007 04:09:50
generatemd question 6 User 2b073084cc 05-04-2007 20:56:26
Chemaxon Bcut Descriptors for NCI & L2 Discrepancy Analy 3 User 740a9d8894 20-03-2007 20:12:58
Bcut Descriptors: (char, pol, H-bon ,Disp) 4 User 740a9d8894 16-03-2007 14:51:15
LibraryMCS (JChem 3.2.4) 6 User 2d31d11602 15-03-2007 09:24:05
Abt database connection 2 User 4b8a3205dc 14-03-2007 06:10:24
Problem in running optimizemetrics. 9 User 4b8a3205dc 07-03-2007 10:47:27
optimize screening 2 User 1033cfd7dc 24-01-2007 13:14:37
Balaban analyzer failed on 27 molecules out of 5,000,000 2 User 677b9c22ff 18-01-2007 04:40:43
Binary fingerprint & Ward clustering with Kelley index 10 User a8e6cc7b1c 13-01-2007 16:06:05
Screenmd custom descriptors 10 User f822a95708 15-12-2006 11:27:09
problems with generatemd ward and libmcs 2 User c5d952d4f4 11-12-2006 08:21:51
Statistics with JCHEM DBs and descriptors for QSPR/QSAR 6 User 677b9c22ff 02-12-2006 03:58:40
Pharmacophore fingerprint 6 User a7c284afc4 28-11-2006 16:20:19
GenerateMD killer molecule (boran hairnet) 3 User 677b9c22ff 26-11-2006 01:02:27
BCUT Descriptors 4 User e8b647f65b 23-11-2006 18:23:10
Ward clustering method 2 User a7c284afc4 14-11-2006 08:29:56
Problem with Screen software 2 User 40548d0879 07-11-2006 10:42:54
maccs keys 4 User e34a92cce5 20-09-2006 13:34:33
problem with placing the license keys for pmapper screenmd 4 User 078f44ec4a 31-08-2006 05:22:24
dearomatization when ambiguous H in aromatic ring 7 User a52f97d128 11-07-2006 13:01:37
identical fingerprints for different molecules 2 User d028dca803 11-07-2006 12:17:26
Test Case #2 - optimizing generatemd and jarp parameters 6 User f52820d97e 10-07-2006 17:23:52
generatemd -I option 5 User f52820d97e 07-07-2006 08:45:28
chemical fingerprints 5 User d028dca803 06-07-2006 14:56:33
LibMCS benchmark 6 28-06-2006 09:26:46
LibMCS stable release? 2 User e47fc0b649 20-06-2006 15:45:18
GenerFP and GenerateMD 16 User 7c5047cd7b 19-05-2006 05:39:33
Chemical Fingerprints 6 User ceb580837f 02-05-2006 11:07:42
Test case - Optimizing generatemd parameters 5 User f52820d97e 26-04-2006 16:39:58
LibraryMCS usage 2 User a0ee4512d1 24-04-2006 20:14:16
Method "isSimilarTo" in chemaxon.struc.CGraph 4 User ceb580837f 10-03-2006 13:53:42
Jarp clustering & false singletons 6 User 204415f4a4 09-03-2006 14:47:08
searching a smile using PMapper 6 User a52f97d128 01-03-2006 16:52:22
atom typing 14 User c3132e89e6 07-02-2006 22:01:46
Jarp - Optimizing parameters 2 User 204415f4a4 21-12-2005 09:58:29
Scaffold generation 2 User 204415f4a4 30-11-2005 11:35:52
Ward clustering - Kelly method 6 User 204415f4a4 15-11-2005 14:12:34
two questions about mcs 5 User 604930abc9 18-10-2005 13:00:31
several maximal common substructures 4 User 604930abc9 13-10-2005 16:41:11
java.lang.ArrayIndexOutOfBoundsException error 2 User a3accc027a 27-09-2005 09:35:44
Distance betwenn molecules in libMCS 4 User 31de1e697f 22-09-2005 09:09:29
generfp doesn't accept Smiles that begin with a dot (.) 2 User a3accc027a 20-09-2005 13:47:48
Dendrogram guidance using matlab 2 User 3b6e12470b 16-09-2005 14:51:25
can't set up higher memory amount for generatemd 3 User a3accc027a 16-09-2005 10:06:12
error while running libmcs 3 User 5f37dcad67 09-09-2005 05:11:46
Ward NullPointerException 15 User f822a95708 01-09-2005 12:43:03
BCUT XML files 4 User f822a95708 01-09-2005 11:58:28
Optimizing generateMD parameters 2 User 204415f4a4 31-08-2005 15:33:12
Input file for Jarp 17 User 730da025f0 29-07-2005 16:02:32
prepend smiles to output 2 User 8688ffe688 07-07-2005 22:28:03
LibraryMCS -m (resolved) 4 User b60c89a98c 01-06-2005 15:51:02
Regarding libmcs 12 User 5f37dcad67 23-05-2005 06:55:49
Range for a fingerprint value ? 2 User 0224fcf261 12-05-2005 14:40:43
How do i generate the chemical fingerprint for a SMILES ? 3 User 0224fcf261 03-05-2005 16:24:59
Annotated compound library 2 30-03-2005 21:00:06
similarity Threshold 9 User e34a92cce5 18-03-2005 17:19:57
Special flags 3 User df6a016d07 10-02-2005 14:46:47
more than three levels on Libmcs? 6 User 78821debe8 09-02-2005 13:07:15
Similarity Calculation roblem 3 ChemAxon 587f88acea 05-02-2005 12:15:30
Tanimoto index 2 User acaa801081 03-02-2005 17:16:43
Pmapper and charges 2 User f0ce5b6b5a 31-01-2005 17:02:44
librarymcs/hierarchical clustering 6 User 78821debe8 28-01-2005 17:08:57
generatemd parameters needed 6 User 4bdb1b72f8 25-01-2005 17:51:34
out of memory error in libmcs 4 14-12-2004 14:25:07
libmcs 2 User 4bdb1b72f8 13-12-2004 15:48:53
Different SMART Definitions? 6 User 71f9fd1282 15-09-2004 17:31:01
Custom Metric (2) 2 User 71f9fd1282 14-09-2004 09:30:23
Custom Metrics 8 User 71f9fd1282 09-09-2004 13:33:39
Count Bits set in a Custom Fingerprint table 2 User 71f9fd1282 09-09-2004 10:57:40
pharmacophore fingerprint string format 2 ChemAxon efa1591b5a 04-06-2004 11:53:41
pharmacophore of the molecule 2 ChemAxon efa1591b5a 04-06-2004 11:25:23
Library diversity 4 ChemAxon efa1591b5a 03-06-2004 15:52:46
3D constraints in pharmacophore 3 ChemAxon efa1591b5a 03-06-2004 15:34:33
How to generate fingerprints in Java 6 ChemAxon efa1591b5a 03-06-2004 13:24:55
Useful resources 1 ChemAxon b124dd5f17 01-06-2004 10:24:50