Static archive of the old forums. Please visit our Support Portal
| 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 |