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| Topic | Posts | Author | Date |
|---|---|---|---|
| 3D minimization in MarvinJS | 3 | User 870ab5b546 | 07-02-2017 15:23:45 |
| GeometryPlugin documentation | 2 | User 870ab5b546 | 30-01-2017 19:42:49 |
| 3D Alignment not working | 6 | User 8c57fe7217 | 28-12-2016 02:40:30 |
| Inconsistent results with Stereoisomer generation | 7 | User 81a38f9467 | 08-12-2016 23:34:08 |
| cxcalc with pka | 11 | User 247a2c5018 | 21-11-2016 11:03:26 |
| how to get the mass of salt with non-integral coefficient | 2 | User cdc1fd6fff | 21-11-2016 04:58:46 |
| molconvert and charges | 4 | User afe1f2639c | 04-11-2016 06:05:58 |
| Tetrazole pKa problem | 4 | User d1652f6be1 | 13-10-2016 16:48:37 |
| Running a SMART test on a SMILES molecule | 10 | User 525d9a3104 | 10-10-2016 16:48:25 |
| error logD | 9 | User db3b08bf3a | 30-09-2016 08:48:58 |
| Smiles files with command line tools | 2 | User 0c9a019b3b | 19-09-2016 09:19:21 |
| How to calculate molecule physical dimension | 2 | User 376869028f | 23-08-2016 06:23:14 |
| I saw some conflict in charge determining!I want to know why | 3 | User c8f64d5f9b | 20-08-2016 10:31:37 |
| Calculate protomers/microspecies using experimental pKas? | 4 | User 9cadc86c7c | 17-08-2016 14:05:35 |
| Methology details of pKa calculator? | 2 | User 9cadc86c7c | 17-08-2016 13:26:19 |
| majorTautomer() and dominantTautomer() functions problem | 9 | User 1240421033 | 05-08-2016 15:29:48 |
| Correct bond angles for sp3 hybridized atoms | 4 | User 4257bf114e | 15-07-2016 22:28:43 |
| Chemical terms pKa structure result | 8 | User f69b4744d5 | 05-07-2016 01:02:07 |
| How Do I Run cxcalc? | 2 | User 66da85c60c | 29-06-2016 23:27:25 |
| "Structural" logP increment | 2 | User b98d0d9f19 | 15-06-2016 19:38:27 |
| VERY diferent values for the same (?) protein? | 2 | User f8691aa29e | 15-06-2016 12:11:55 |
| Log D | 7 | User 7127988e01 | 25-05-2016 20:30:43 |
| cxcalc decimal dot | 2 | User 2db0d566ee | 25-05-2016 19:50:46 |
| Atomic charges don't add up to total charge | 5 | User b98d0d9f19 | 24-05-2016 16:13:52 |
| electrolyte concentration range | 6 | User 9f0bfd8480 | 23-05-2016 21:07:11 |
| MMFF94 energy = -92233720368547760.00 kJ/mol | 2 | User 677b9c22ff | 11-05-2016 00:11:44 |
| Submenu Tools>Conformation>Conformations | 2 | User 677b9c22ff | 10-05-2016 23:48:28 |
| implicit-solvent conformer search | 2 | User 9cc9c09363 | 10-05-2016 13:56:10 |
| "hmohuckeleigenvalue: Invalid result object type: null" | 2 | User 677b9c22ff | 09-05-2016 22:26:58 |
| IUPACNamer$Error: The structure could not be dearomatized | 4 | User 317f3868f4 | 06-04-2016 12:31:51 |
| Marvin crashes when calculating logp | 4 | User 235a6b0f5b | 06-04-2016 02:52:58 |
| HLB for polymers. | 6 | User aacaed6cc2 | 04-04-2016 20:00:56 |
| Atom Numbering | 2 | User c25d3c933b | 01-04-2016 04:36:29 |
| pKa disparity between different chemaxon products | 38 | User 457d1bb77d | 29-03-2016 12:32:51 |
| Calculating hydrogen bond donor/acceptor locations | 6 | User 0cd5667845 | 28-03-2016 15:27:43 |
| customize energyE() parameters? | 4 | User 870ab5b546 | 23-03-2016 20:13:04 |
| exception generated when predicting pKa with user trained - | 8 | User e7455c8684 | 18-03-2016 12:57:44 |
| major microspecies vs major tautomer | 5 | User c9ecc1389b | 16-03-2016 08:22:05 |
| Method of log P calculation | 2 | User 99c1f6117a | 15-03-2016 15:26:49 |
| Generate framework including side chain atoms. | 3 | User fca09bdbff | 14-03-2016 08:17:16 |
| missing microspecies from pKa prediction | 3 | User 9cc9c09363 | 01-03-2016 19:56:47 |
| conformation search | 2 | User 2371d77fed | 28-02-2016 15:28:34 |
| Description of the units of measure | 2 | User 5eb13cd417 | 27-02-2016 02:22:13 |
| ConformerPlugin: generating less than max defined conformers | 2 | User 5de07979e3 | 23-02-2016 13:00:10 |
| How to make image bigger/set image size, using molconvert? | 3 | User 16a108bed5 | 01-02-2016 13:39:55 |
| cxcalc output comma | 10 | User fa9047b33c | 28-01-2016 00:04:11 |
| Problem Generating pKa Training Library | 2 | User d01a87829a | 18-12-2015 20:00:34 |
| LogP of hydrogen atoms | 4 | User 73d6cebede | 24-11-2015 07:54:38 |
| cxcalc command line | 2 | User 73d6cebede | 23-11-2015 03:12:15 |
| microspecies ratio | 4 | User 568550d85a | 10-11-2015 07:46:23 |
| Cxcalc LEConformer - ginormous output file size? | 4 | User 317f3868f4 | 05-11-2015 08:21:16 |
| Protonation: pka inconsistency | 4 | User ce5d71d2ad | 04-11-2015 13:29:22 |
| Molar refractivity error/failure | 2 | User d150a7a3c5 | 03-11-2015 23:48:59 |
| Calculation of compounds properties for rdf-files. | 6 | User a0e3eb3dd1 | 03-11-2015 15:42:39 |
| Exception in Clean3D. Failed structure [leconformer] | 2 | User 317f3868f4 | 30-10-2015 09:56:59 |
| Bug with Calculations >> 3D Alignment | 3 | User ac9e79dc7d | 29-10-2015 19:05:30 |
| cxcalc stereo plugin -vtrue timeout problem | 5 | User 90a49d1eda | 28-10-2015 15:25:05 |
| Viewing Structure in Polarization | 2 | User 9a8f1a950c | 06-10-2015 12:56:44 |
| Distribution % missing when running cxcalc | 10 | User 0b9f745785 | 22-09-2015 09:08:34 |
| chemterms expression for largest fragment | 2 | User c586072c01 | 19-09-2015 08:05:44 |
| Normalized ratios of principal moments of inertia | 3 | User 2466ee5d97 | 04-09-2015 10:38:25 |
| Error: package chemaxon.marvin.calculations | 2 | User d42fd96da3 | 21-08-2015 11:04:25 |
| problems/inconsistancies in major microspecies prediction | 3 | User 7f1dc8dfe3 | 05-08-2015 23:29:06 |
| Instant JChem pKa predictor | 3 | User 3ce77b587e | 04-08-2015 17:04:06 |
| Minimal and Maximal Projection Areas to a File | 3 | User fb7adf1c94 | 29-07-2015 09:33:17 |
| Question about using HyperChem for structural optimization | 2 | User 97a6c33274 | 16-07-2015 07:45:10 |
| No license file was found (Problem) | 4 | User 5a663018f3 | 03-07-2015 11:41:39 |
| batch process major microspecies and export results | 6 | User 7f1dc8dfe3 | 03-07-2015 04:24:20 |
| H bond energy calculation | 2 | User f1f97926a0 | 01-07-2015 07:11:59 |
| logBB in InstantJChem | 2 | User ec47cc00a1 | 05-06-2015 20:10:40 |
| cxtrain command is not working | 20 | User 455ea87811 | 03-06-2015 17:21:05 |
| sulfone pKa | 9 | User 870ab5b546 | 02-06-2015 14:08:00 |
| Literature support for carbanions? | 3 | User cd46b9a398 | 08-05-2015 19:30:12 |
| ASA P for Peptides | 2 | User adecf4403f | 06-05-2015 12:19:06 |
| Predict NMR and depict the spectrum to client's browser | 4 | User 0d64032b61 | 05-05-2015 02:31:19 |
| Calculate Net Charge with Calculator Plugins | 2 | User a9c1ff6362 | 25-04-2015 15:27:51 |
| Doubts on minimisation | 2 | User fa9047b33c | 21-04-2015 22:36:45 |
| Avoiding automatic aromatization in version 4.0.3 | 3 | User 6e39400a3a | 13-04-2015 11:06:10 |
| Replicating tautomers generated by version 4.0.3 | 5 | User 6e39400a3a | 09-04-2015 00:45:21 |
| Stereoisomer Count problem with CXCALC | 4 | User c5c84fb7cc | 17-03-2015 11:49:03 |
| Cis/Trans conformations generated for amide bonds with cxcal | 6 | User 635b7487d4 | 16-03-2015 16:23:16 |
| cxcalc fails at wildcard | 2 | User bfa236fdb0 | 12-03-2015 10:10:12 |
| MSAPlugin 3D cleans an input molecule when run from groovy | 4 | User bfdf41d429 | 05-02-2015 19:03:37 |
| Amide-Imide protonation problem | 7 | User 485e8f7960 | 02-02-2015 14:12:01 |
| Calculate energy of a specific, fixed conformer | 2 | User b4f15198ac | 28-01-2015 21:39:35 |
| Input .mol files from a directory | 2 | User 97b1ba068a | 12-01-2015 15:13:12 |
| Prediction the log P for Pt(II) complexes | 12 | User 3c5d87b324 | 10-01-2015 00:39:38 |
| StereoisomerSettings | 6 | User 870ab5b546 | 05-01-2015 22:00:20 |
| standardize using chemical terms | 2 | User c586072c01 | 05-01-2015 16:09:09 |
| which values of pka i choose | 6 | User 381b864441 | 17-12-2014 11:54:12 |
| dipole alignment | 2 | User 50d9b7e569 | 11-12-2014 14:53:49 |
| amphiphilicity descriptors | 2 | User 50d9b7e569 | 10-12-2014 14:32:11 |
| MarvinSketch crashes when performing solubility calculation | 5 | User 329346890c | 03-12-2014 14:48:21 |
| solubility logS - logS of what? (comparison with uM?) | 3 | User 9df74a15a4 | 13-11-2014 15:24:52 |
| One structure produces two canonical tautomers | 2 | User 81a38f9467 | 04-11-2014 00:30:09 |
| Error with cxcalc and stereoisomers plugin | 2 | User 5d66f4118f | 28-10-2014 15:39:33 |
| Discrepancy: majorMicrospecies & microspecies distribution | 3 | User 254af5a71f | 16-10-2014 21:21:00 |
| MMPAlignment RMSD | 13 | User 2347372188 | 15-10-2014 22:18:10 |
| problems with energyE() calculations | 3 | User 870ab5b546 | 10-10-2014 19:31:56 |
| cxcalc majorms2 on already protonated 3d structure | 2 | User ce5f27518b | 30-09-2014 13:31:18 |
| Error using major microspecies in custom script | 2 | User 8961c1b53b | 29-09-2014 17:39:44 |
| please comment on this carbanion produced by Marvin | 7 | User cd46b9a398 | 23-09-2014 21:47:22 |
| Inconsistent molecular structure. | 6 | User 162d60ff7f | 16-09-2014 13:56:11 |
| time limit on tautomer plugin | 4 | User 162d60ff7f | 15-09-2014 14:40:28 |
| Dipole Calculator Plug-in missing | 2 | User 74118a1900 | 12-09-2014 17:23:10 |
| Calculated LogD is higher than logP | 3 | User 92a07cc890 | 12-09-2014 08:55:51 |
| Lone Pairs as Special Nodes | 5 | User e664d5d374 | 04-09-2014 12:26:47 |
| chemaxon properties: pi interactions | 5 | User 1aa71b2454 | 04-09-2014 05:24:03 |
| Does LogP algorithm consider intramolecular H bonds? | 11 | User 57697567ef | 02-09-2014 18:01:51 |
| generating a vector to describe orientation of a pose | 3 | User b4f15198ac | 02-09-2014 03:14:39 |
| calling chemaxon.jep.Evaluator | 2 | User 92a07cc890 | 01-09-2014 10:15:18 |
| JChem for XL surface area and geometry calculations | 2 | User 20bd12d8fe | 28-08-2014 20:57:55 |
| calculating dipole vector from command line | 4 | User b4f15198ac | 21-08-2014 02:49:35 |
| include rare tautomers in output | 6 | User 9ba4ed1585 | 18-08-2014 09:03:31 |
| Dipole Moment | 3 | User f35306322d | 29-07-2014 18:04:59 |
| atomic contributions to van der Waals Surface Area? | 2 | User d459fc9fd5 | 29-07-2014 14:29:58 |
| discrepancy between logP and logD | 2 | User 0988b3f70d | 28-07-2014 14:43:42 |
| "Some features of cannot be converted to smiles" problem | 2 | User abedee28b0 | 23-07-2014 08:12:55 |
| molconvert clean 3D undefined stereocenters | 2 | User fc80487671 | 18-07-2014 14:46:39 |
| Consystency error in FragmentStore: conformer count mismatch | 7 | User d150a7a3c5 | 08-07-2014 20:30:31 |
| logfile generation problem | 5 | User fc80487671 | 03-07-2014 14:49:05 |
| cxcalc logs output error/bug | 5 | User 2e8da13213 | 27-06-2014 20:22:44 |
| Length perpendicular to maximum area | 2 | User a804860acf | 13-06-2014 14:41:13 |
| pharmacophore typing and Electrostatic potentials | 6 | User 2db0d566ee | 12-06-2014 15:42:17 |
| LogP Plugin Problem | 2 | User a9d76a1173 | 06-06-2014 21:02:45 |
| pkb calculation | 6 | User f070bba8b1 | 06-06-2014 19:32:15 |
| pKa value calculation of planer and non-planer molecule? | 3 | User ec839d1ceb | 06-06-2014 02:21:32 |
| Ideas to identify zwitterions? | 3 | User 70fe4ac955 | 21-05-2014 13:42:50 |
| Aromatic ring system count. | 4 | User fca09bdbff | 16-05-2014 04:30:49 |
| ChemAxon account : partial charge calculation | 3 | User ccab335baa | 14-05-2014 21:53:41 |
| how to judge if the structure has stereoisomer? | 4 | User cdc1fd6fff | 14-05-2014 03:42:39 |
| How to determine whether a compound is an anion/cation/zwitt | 4 | User 779e37e0e6 | 25-04-2014 18:59:31 |
| Calculate MW based on the Molecule Formula throw the error | 3 | User fec9e52845 | 23-04-2014 06:42:39 |
| Calculate MW based on the Molecule Formula with charge throw | 5 | User fec9e52845 | 23-04-2014 06:30:25 |
| suggested improvement for marvin sketch NMR prediction | 2 | User 5b8a4507c6 | 26-03-2014 20:41:26 |
| Calculate MW based on the Molecule Formula throw the error | 4 | User fec9e52845 | 24-03-2014 14:07:45 |
| time limit on canonical tautomer computation | 4 | User 162d60ff7f | 22-03-2014 16:18:48 |
| LogP of 4-AAA and 4-FAA | 3 | User 61cad80cfb | 18-03-2014 16:55:41 |
| calculating logD at a specific electrolyte concentration | 5 | User 2296e2e80b | 13-03-2014 16:14:37 |
| logp - [OH-] - ArrayIndexOutOfBoundsException | 2 | User d664bc87ea | 12-02-2014 13:26:56 |
| The geometry plugin: minimal and maximal projection radii | 2 | User f3aa6e9bea | 10-02-2014 19:04:21 |
| logd - Invalid molecule for polarizibility calculation | 2 | User d664bc87ea | 06-02-2014 14:12:44 |
| How to calculate the number of bonds between heavy atoms? | 8 | User fca09bdbff | 05-02-2014 17:50:43 |
| Non-property calculation | 2 | User 2225b9a678 | 30-01-2014 18:53:18 |
| LogP Predictor Surface Generation | 2 | User 4c643b9fac | 28-01-2014 16:44:18 |
| pKa training error introduced between 6.0.6 and 6.1.0 | 3 | User 82bf14842f | 23-01-2014 01:04:34 |
| Hydrophilic-lipophilic balance prediction | 2 | User 5e24942a4d | 07-01-2014 17:40:25 |
| cxcalc Performance | 4 | User d27b99d458 | 06-01-2014 11:34:40 |
| pKa calculation for L-ascorbic acid? | 3 | User d3257d3f05 | 06-01-2014 07:33:17 |
| How to get Mass of the structure with stoichiometry data? | 3 | User cdc1fd6fff | 09-12-2013 05:59:43 |
| Bug in Tautomerize Plugin? | 6 | User 7a95044e7d | 29-11-2013 09:15:42 |
| cxcalc | 2 | User 008cf78600 | 29-11-2013 08:34:43 |
| Formal Charge and charged formula in same command? | 3 | User 21537493dd | 26-11-2013 12:55:23 |
| MMFF94 gives weird results | 2 | User f52820d97e | 14-11-2013 13:56:04 |
| Count of positive or negative ionisable groups. | 5 | User fca09bdbff | 12-11-2013 10:02:46 |
| pKa plugin has stopped working | 6 | User 870ab5b546 | 08-11-2013 14:25:47 |
| Print out warnings from cxcalc to output file | 2 | User 4cc64a63fe | 18-10-2013 13:16:10 |
| LogP calculation :: ArrayIndexOutOfBoundsException - Bug? | 8 | User 7a95044e7d | 17-10-2013 12:37:45 |
| aromotized molecule after passing through tautomer plugin | 6 | User 162d60ff7f | 14-10-2013 20:45:16 |
| cxcalc donor gets incorrect results | 6 | User 8c3f17292e | 09-10-2013 01:38:51 |
| need some help | 2 | User fadea75641 | 26-09-2013 03:45:03 |
| pKa for Glycerol and other alcohols | 2 | User 01b86052c0 | 16-09-2013 19:42:53 |
| Need help:"Calculation name is not found" | 7 | User 984330c09a | 09-09-2013 12:47:09 |
| Hydrogen bond donor count for primary amides? | 3 | User a11e9761d6 | 06-09-2013 21:24:39 |
| Details of logP calculation? | 2 | User a11e9761d6 | 03-09-2013 22:56:39 |
| NMR Hose code java.lang.IllegalArgumentException | 2 | User 677b9c22ff | 01-09-2013 18:02:54 |
| H-NMR crashes JAVA | 2 | User 677b9c22ff | 29-08-2013 21:58:07 |
| NMR NPE | 3 | User 677b9c22ff | 29-08-2013 21:01:22 |
| Calculate MW based on the Molecule Formula throw the error | 15 | User fec9e52845 | 21-08-2013 07:13:36 |
| PairwiseAlignment vs. PairwiseSimilarity3D | 4 | User 2347372188 | 20-08-2013 15:59:30 |
| Conformer Fix File | 2 | User 2347372188 | 16-08-2013 17:48:00 |
| logP - structural increment | 2 | User 14457c3601 | 14-08-2013 14:45:07 |
| Calculation of van der Waals molecular volume and surface | 3 | User a90cc68d5c | 24-07-2013 16:02:12 |
| Geometry tool | 6 | User d57717f4c7 | 21-07-2013 20:29:50 |
| Batch image and 3D generation | 2 | User ac094553e7 | 19-07-2013 13:43:27 |
| property plugin | 2 | User ba3fbf8a92 | 18-07-2013 05:36:39 |
| Train the ChemAxon pKa calculation model | 3 | User 406a65392f | 10-07-2013 20:26:44 |
| chemaxon.calculations.CalculationException:breaks v6 | 8 | User 677b9c22ff | 09-07-2013 22:03:52 |
| java.lang.ArrayIndexOutOfBoundsException prop training CV | 2 | User 677b9c22ff | 07-07-2013 05:58:18 |
| Difficulties establishing pKa training set | 4 | User 4fecf49584 | 19-06-2013 21:57:09 |
| Need help: PKa of deoxyschizandrin | 3 | User 4845295623 | 17-06-2013 01:54:59 |
| Behavior of getPossibleAtomCenteredStereoAtoms function | 3 | User 81a38f9467 | 14-06-2013 04:35:08 |
| Generate stereoisomers fails to generate all isomers | 7 | User 81a38f9467 | 12-06-2013 00:28:53 |
| Unspecified Stereo Center Behavior in ConformerPlugin | 2 | User 2347372188 | 06-06-2013 16:43:16 |
| Fixed (positive) charges not counted by Marvin pKa tool | 3 | User 0bc0889614 | 17-05-2013 22:04:38 |
| NPE during MarvinView conformer calc | 5 | User 677b9c22ff | 16-05-2013 18:44:57 |
| Boiling points and melting points | 3 | User 05d9866f9b | 16-05-2013 05:37:43 |
| JChem Base generates different calc derivatives from Accord | 3 | User 8e3c183078 | 13-05-2013 18:37:01 |
| Smallest set of smallest ring / Ring count | 3 | User ceb580837f | 10-05-2013 09:21:14 |
| Count single, double and tripple bonds in a molecule? | 4 | User 2225b9a678 | 03-05-2013 18:18:08 |
| java.lang.NullPointerException - PluginDisplay | 2 | User b6c0b36627 | 18-04-2013 22:05:52 |
| Tautomer selection for pKa estimation | 5 | User afdc6e23db | 16-04-2013 15:09:10 |
| IUPAC generation error | 2 | User 93ffa33d02 | 16-04-2013 14:22:25 |
| Major tautomer of ascorbic acid | 3 | User afdc6e23db | 15-04-2013 16:42:17 |
| Ring-chain tautomerization | 3 | User 162d60ff7f | 12-04-2013 11:21:43 |
| sulfonamide pKa | 2 | User e6bcc1f230 | 04-04-2013 13:30:41 |
| Generating resonance structures | 6 | User 2e847e51e5 | 02-04-2013 02:41:48 |
| printing plugin settings | 2 | User 162d60ff7f | 27-02-2013 16:22:28 |
| tautomer canonicalization: conjugated either bonds | 3 | User 162d60ff7f | 25-02-2013 18:21:13 |
| running cxcalc | 2 | User 38da64ba47 | 23-02-2013 18:00:59 |
| tautomer canonicalization: either SP3 stereo flag is removed | 2 | User 162d60ff7f | 20-02-2013 14:40:42 |
| indol tautomer canonicalization | 2 | User 162d60ff7f | 19-02-2013 15:42:34 |
| either bonds flags are gone after tautomer canonicalization | 3 | User 162d60ff7f | 19-02-2013 11:40:47 |
| tautomer canonicalization | 2 | User 162d60ff7f | 15-02-2013 15:34:49 |
| pKa Calculations | 2 | User e0e01803ef | 12-02-2013 11:48:04 |
| Formal Charge at pH using chemical terms | 4 | User 3d3f3767a2 | 06-02-2013 21:05:53 |
| stereo changes after tautomer canonicalization | 16 | User 162d60ff7f | 06-02-2013 15:20:04 |
| List of predefined smarts to use in chemical terms | 4 | User 9aa4619393 | 05-02-2013 13:27:09 |
| read smiles and return smiles of canonical tautomer | 11 | User 162d60ff7f | 30-01-2013 18:20:46 |
| "Some features of cannot be converted to smiles" problem | 2 | User 8961c1b53b | 24-01-2013 18:00:17 |
| pK of fluorinated sulfonamides | 2 | User e6bcc1f230 | 14-01-2013 09:02:39 |
| cxcalc - ringcountofatom | 2 | User d27b99d458 | 10-01-2013 11:06:27 |
| Stereoisomers: Filter invalid 3D structures error | 3 | User 81a38f9467 | 03-01-2013 01:15:57 |
| about some properties prediction in Calculator Plugins | 2 | User 22c88daf92 | 02-01-2013 09:56:34 |
| Conformers of (-)- and (+)-limonene | 4 | User 5fe8796231 | 27-11-2012 07:26:53 |
| stereoisomer generation looses salt | 3 | User 3afdb4ab90 | 16-11-2012 20:57:47 |
| NMR predictor couldn't calculate charged species? | 14 | User 2bbce36d88 | 15-11-2012 19:49:34 |
| NMR-prediction problems for mesomeric resonance systems | 4 | User 25d107bd42 | 14-11-2012 20:06:10 |
| Ace Organic pKa Calculator | 2 | User d15e1dd399 | 14-11-2012 14:08:38 |
| Molecular size limit for conformer calculations | 5 | User c3bf6435ed | 14-11-2012 08:03:53 |
| averagemicrospeciescharge error | 2 | User d664bc87ea | 10-11-2012 14:49:12 |
| psa calculation error (for multi component molecules?) | 4 | User d664bc87ea | 09-11-2012 17:14:35 |
| H-NMR prediction of methane spectrum | 3 | User 052988ee1d | 07-11-2012 09:08:35 |
| Difference API/command line tetrahedralstereoisomerscount | 4 | User ed9697d993 | 06-11-2012 11:14:41 |
| HNMR-bugs Aromatic Polycycles | 11 | User 25d107bd42 | 04-11-2012 19:31:10 |
| Acceptor site count | 3 | User b9a0a9ae20 | 24-10-2012 12:58:13 |
| iopromide pKa: difference chemicalize.org and Marvin 5.11.1 | 3 | User e9595e93a3 | 18-10-2012 08:46:47 |
| Suggestion on a (small) feature regarding LogP & LogD | 4 | User e9595e93a3 | 17-10-2012 15:06:46 |
| Deuterium and C NMR | 2 | User dc5f4c8053 | 16-10-2012 02:04:12 |
| Conformer calculation output: can it be mol2 format? | 3 | User dd0280721c | 05-10-2012 09:18:02 |
| Lowest energy conformer | 3 | User ed9697d993 | 02-10-2012 13:43:46 |
| benzimidazole should not be anionic at pH 7-8. | 2 | User cd46b9a398 | 25-09-2012 20:10:16 |
| ECFP class | 2 | User a0ee4512d1 | 17-09-2012 18:03:10 |
| Cxcalc & php : compute from variable | 4 | User abe50b9859 | 17-09-2012 14:42:26 |
| how to get formula at certain pH? | 7 | User 75309100fd | 16-09-2012 13:05:30 |
| model basis of logP, logPVG, logPKlop, logPphys ?? | 2 | User 63ed930a7e | 06-09-2012 16:53:56 |
| Numerical JCChemicalTerms are returned as text in Excel. | 3 | User fca09bdbff | 02-09-2012 05:46:26 |
| Request to make evaluate more flexible | 4 | User 37c69cc8fe | 31-08-2012 07:45:26 |
| Inconsistency when printing majorms output to InChI | 2 | User 8961c1b53b | 30-08-2012 17:12:33 |
| Inconsistent "Inconsistent" structures? | 15 | User 8961c1b53b | 30-08-2012 14:49:19 |
| Dihydrogen reported by majorms!? | 2 | User 8961c1b53b | 30-08-2012 04:45:01 |
| cxcalc to calculate molecular | 3 | User 73c7dfb7c3 | 30-08-2012 02:03:13 |
| valence check problem? - "Inconsistent molecular structure" | 2 | User d664bc87ea | 29-08-2012 10:37:01 |
| log P | 2 | User e2381c49fe | 24-08-2012 19:13:14 |
| Hexafluorophosphate - "Inconsistent molecular structure." | 2 | User d664bc87ea | 24-08-2012 11:54:50 |
| logd errors | 2 | User d664bc87ea | 23-08-2012 18:05:54 |
| problems with tools plugin | 2 | User 6d9f402335 | 13-08-2012 10:50:08 |
| Principal Moment of Inertia | 9 | User 2225b9a678 | 02-08-2012 15:57:45 |
| pKa of azide | 7 | User 870ab5b546 | 30-07-2012 19:48:45 |
| pKa of EtO2CCH2CN | 8 | User 870ab5b546 | 26-07-2012 16:36:52 |
| Errors in 'cxcalc charge' calculation | 5 | User 75309100fd | 19-07-2012 12:41:27 |
| Major Microspecies plugin does not work | 13 | User 44b98eafc4 | 18-07-2012 15:54:13 |
| bug in pKaPlugin.setMolecule() | 2 | User 870ab5b546 | 16-07-2012 14:33:31 |
| Calculating no. of atoms in molecular framework &side chains | 7 | User fca09bdbff | 10-07-2012 06:46:01 |
| pH dependence of logP | 5 | User 9ef27c545f | 09-07-2012 21:21:31 |
| loss of atom numbers in stereoisomer enumeration | 5 | User 870ab5b546 | 02-07-2012 18:37:26 |
| How to calculate hydrodynamic radius from the geometry | 4 | User 6de1dc6081 | 26-06-2012 17:25:55 |
| Tautomer distribution prediction fails on phthalocyanine | 7 | User 7d1702e205 | 25-06-2012 19:46:06 |
| Pi Orbital Electronegativity - JChem vs. Marvin? | 2 | User f6572d1586 | 25-06-2012 19:13:04 |
| cxcalc MajorMS/major tautomer extraneous output | 8 | User 20d0c72d3c | 07-06-2012 23:30:35 |
| reaction center extraction | 4 | User 40771a50bc | 01-06-2012 03:02:23 |
| Marvin Visualize H bonds Display Conformers | 5 | User 85fa3b3118 | 25-05-2012 10:20:53 |
| Getting a LicenseException when using IUPACNamingPlugin | 2 | User dc9564761a | 11-05-2012 21:30:13 |
| IUPAC Naming and Unicode with ChemJEP | 3 | User e01e37acbf | 24-04-2012 18:53:00 |
| Validation of logD predictor? | 4 | User bc9a7e94b9 | 24-04-2012 17:27:55 |
| pKa error??? for sulfamethoxazole | 2 | User 78afae5315 | 13-04-2012 19:17:35 |
| Exception during cxcalc ASA | 3 | User 3d9c3fd7f7 | 13-04-2012 03:29:36 |
| link for useful resources does not work | 3 | User d73914e8de | 06-04-2012 14:20:02 |
| parameter used in geometry calculation | 3 | User d73914e8de | 06-04-2012 00:35:37 |
| Error when calculating canonical tautomer | 3 | User f05f6b8c05 | 26-03-2012 10:47:59 |
| Incorrect # of Asymmetric Atoms and Chiral Centers | 2 | User 81a38f9467 | 24-03-2012 17:25:41 |
| cxcalc conformers hangs for big workload? | 3 | User 3d9c3fd7f7 | 18-03-2012 21:42:35 |
| Invalid file name ignored in cxcalc 5.9 | 2 | User 677b9c22ff | 13-03-2012 06:03:50 |
| How to identify compounds of only one element | 4 | User 0261d34ad7 | 05-03-2012 09:45:02 |
| Marvinbeans (v. 5.8.2) error on structure containing R-Group | 3 | User 672cb907e4 | 29-02-2012 17:32:50 |
| Problem with conformer plugin | 3 | User dd0280721c | 28-02-2012 14:39:51 |
| Isomer problem | 5 | User 9350e92583 | 26-02-2012 12:02:37 |
| Order of dissociation | 6 | User 6cec6c5ae2 | 21-02-2012 16:25:04 |
| Major microspecies plugin of a deuterated compound | 2 | User 92a07cc890 | 10-02-2012 10:52:36 |
| Evaluation of isMarkush always returns true | 3 | User 949da93a0f | 31-01-2012 14:19:55 |
| Protonation corrupts some multiple-ring structures | 9 | User 53611d53ae | 26-01-2012 20:36:09 |
| Molecular volume and Log D | 2 | User 73c7dfb7c3 | 19-01-2012 19:32:53 |
| java.lang.NullPointerException in TautomerizationPlugin | 5 | User b43987babd | 18-01-2012 13:29:35 |
| LogP/ Log D calculation | 5 | User 4bd4d87d10 | 12-01-2012 21:15:39 |
| incorrect logD | 2 | User 4fe72f6657 | 12-01-2012 07:01:38 |
| Neutralization issue | 2 | User 674e8cc0a3 | 12-01-2012 01:01:09 |
| counts of nonpolar atoms | 7 | User 17e8733fe2 | 06-01-2012 16:35:03 |
| use all cpus in cxcalc | 2 | User b5e823ca3b | 02-01-2012 10:37:30 |
| Regarding SASA | 19 | User 5208065412 | 23-12-2011 11:44:57 |
| protonation for symmetrical molecules | 5 | User 3acd150bb1 | 22-12-2011 00:33:18 |
| Pi energy | 2 | User 8799414d17 | 14-12-2011 16:18:33 |
| ringCount() bug | 4 | User 674e8cc0a3 | 12-12-2011 18:41:08 |
| Molecular Moments | 4 | User dc29f3beec | 09-12-2011 18:07:10 |
| conformer generation | 2 | User 17e8733fe2 | 07-12-2011 06:11:29 |
| Aromatization error | 5 | User 674e8cc0a3 | 01-12-2011 19:50:59 |
| cxcalc majorms removes disconnected components | 6 | User 8961c1b53b | 01-12-2011 15:35:29 |
| Method for generating partial atomic charges | 2 | User 0d00df5596 | 28-11-2011 17:07:49 |
| Electrophilicity of Aldehydes and Ketones (Reactor context) | 3 | User 81a38f9467 | 23-11-2011 22:43:42 |
| cxcalc ( | 4 | User 8961c1b53b | 21-11-2011 22:14:15 |
| 3D cleaning with Gradient Optimization | 2 | User a9d76a1173 | 21-11-2011 21:08:26 |
| 3D cleaning with Gradient Optimization | 4 | User a9d76a1173 | 21-11-2011 20:56:04 |
| generate name by cxcalc problem | 4 | User 247c00dc1d | 19-11-2011 23:15:26 |
| Returning indexes of atoms matching SMARTS | 4 | User c6e73d066d | 18-11-2011 15:59:17 |
| Briefly described the overall equations involve in pKa? | 2 | User d9abb41eed | 10-11-2011 06:00:57 |
| Molecule name lost when calculate conformer | 2 | User dd0280721c | 04-11-2011 16:00:34 |
| Calculating & Insert into Properties Tables in Cartridge | 4 | User eff8d0684a | 03-11-2011 00:45:26 |
| count of certain type atoms | 3 | User 91f8768a43 | 31-10-2011 21:48:57 |
| incorrect pKa | 3 | User 870ab5b546 | 23-10-2011 04:33:41 |
| Training set problem | 2 | User ece72b21c8 | 11-10-2011 07:20:37 |
| H atom property lost in resonance plugin | 3 | User 870ab5b546 | 07-10-2011 14:41:29 |
| micropKa in JChem 5.4.1.1? | 2 | User 870ab5b546 | 06-10-2011 18:21:46 |
| resonance and pKas | 8 | User 870ab5b546 | 06-10-2011 02:48:35 |
| Pre-optimization and pKa | 2 | User 6cec6c5ae2 | 05-10-2011 21:26:49 |
| Use evaluateChemicalTerms' options within the MSketch Applet | 2 | User ed2648af66 | 04-10-2011 09:52:46 |
| cxcalc lowestenergyconformer | 2 | User 187e4c3b19 | 28-09-2011 08:47:19 |
| Can tautomer plugin modify total formal charge of molecule? | 3 | User dd0280721c | 26-09-2011 16:42:49 |
| cumulenes and stereoisomer plugin | 2 | User 870ab5b546 | 21-09-2011 17:26:58 |
| Treatment of carboxylate groups | 5 | User dd0280721c | 21-09-2011 16:55:49 |
| Pmapper recognition of water | 3 | User ed9697d993 | 20-09-2011 13:10:30 |
| TopologyAnalyser and Ring | 5 | User 870ab5b546 | 16-09-2011 18:41:23 |
| Errors on mmff94optimizedstructure command in batch mode | 5 | User a83787b4e1 | 14-09-2011 20:22:30 |
| Diversity limit causes Marvin conformer calculation to hang | 2 | User dd0280721c | 08-09-2011 15:26:59 |
| Generate3D related documents | 1 | ChemAxon 8b644e6bf4 | 02-09-2011 14:16:34 |
| logPPlugin Error | 3 | User 2347372188 | 23-08-2011 16:27:42 |
| Lower than lowest energy conformers | 3 | User 73febbef3a | 22-08-2011 18:52:21 |
| Questions about Conformers tool | 4 | ChemAxon 0265132c1a | 19-08-2011 09:26:27 |
| how to use a plugin? | 2 | User 8fbca62edf | 18-08-2011 08:20:44 |
| Identiying functional groups associated with the pKa values | 2 | User dd3d30e36a | 11-08-2011 00:48:05 |
| Using cxcalc to calculate pKa with their microspecies | 6 | User 460fd82ff5 | 07-08-2011 22:45:53 |
| error in geometry tools | 12 | User d73914e8de | 25-07-2011 05:04:14 |
| Chiral carbon atoms | 2 | User 7c177bab3b | 19-07-2011 12:12:47 |
| Warning message during lowestenergyconformer calculations | 5 | User a83787b4e1 | 10-07-2011 16:30:13 |
| R-group decomposition and canonicalization of SMILES results | 4 | User b701b293b4 | 03-07-2011 04:14:08 |
| Tris[2-(dimethylamino)ethyl]- amine' protonated atoms | 11 | ChemAxon 0265132c1a | 29-06-2011 06:31:20 |
| How to add the considertautomerization in logD calculation | 3 | User 981716be90 | 28-06-2011 14:46:03 |
| error in the logp calculation | 10 | User 151fddb1df | 27-06-2011 11:21:16 |
| cxcalc - install | 2 | User 6b1e802ce9 | 02-06-2011 16:42:03 |
| Genereate ensemble of different protonation states cxcalc | 4 | User 187e4c3b19 | 24-05-2011 14:00:58 |
| Using API to calculate moments of inertia | 2 | User b85e2e3247 | 20-05-2011 17:19:25 |
| don't lose molecule names with cxcalc | 6 | User 187e4c3b19 | 13-05-2011 15:12:43 |
| name generation failing error | 5 | User e34a92cce5 | 23-04-2011 13:49:11 |
| stereoisomer enumeration | 2 | User 870ab5b546 | 22-04-2011 17:32:47 |
| energyE() of diazonium ions | 10 | User 870ab5b546 | 11-04-2011 17:31:18 |
| Who's Who in pKaPlugin?? | 3 | User 21b7e0228c | 07-04-2011 10:17:33 |
| strange coordinates for conformers | 4 | User ea0ddb6d13 | 04-04-2011 14:21:20 |
| Adding charges in zwitterions | 2 | User c6e73d066d | 04-04-2011 13:14:15 |
| chemical Terms Expression not valid | 3 | User 8fbca62edf | 31-03-2011 16:10:56 |
| calculating molecule energy | 7 | User 8fbca62edf | 31-03-2011 14:32:57 |
| Zwietterrion and inchi and majorspecies | 5 | User a174ecf01f | 28-03-2011 15:11:14 |
| H2 pKa | 9 | User 870ab5b546 | 25-03-2011 13:57:22 |
| Regenerate bond for PDB and convert to SDF | 2 | User ed2648af66 | 21-03-2011 13:24:50 |
| api suggestion for IsoelectricPointPlugin | 2 | User 37c69cc8fe | 15-03-2011 15:32:29 |
| Need help in developing a Chemistry Development Kit .. | 2 | User 652a94f65b | 13-03-2011 15:56:33 |
| cxcalc majortautomer to SDF loose 3D coords | 2 | User ed2648af66 | 10-03-2011 09:15:22 |
| cxcalc Error: Too many parameters. | 4 | User 3875ae43a1 | 10-03-2011 07:51:50 |
| 3D output of tautomeric Calculation | 2 | User 278b463ea1 | 09-03-2011 13:02:59 |
| HBDA Plug-in: Error in HBA count with indolizine | 2 | User 81a38f9467 | 08-03-2011 20:07:07 |
| ester pKas | 6 | User 870ab5b546 | 06-03-2011 16:04:49 |
| malonate pKas | 2 | User 870ab5b546 | 28-02-2011 19:39:37 |
| MMFF94 optimized structure | 2 | User ea0ddb6d13 | 17-02-2011 10:57:27 |
| Calculator plug slow with multiple processes | 3 | User 37df300f74 | 10-02-2011 16:27:36 |
| Property calculation for Guassian input structure | 3 | User 42f208ce8e | 28-01-2011 12:28:23 |
| References | 5 | User 6288f3e087 | 10-12-2010 01:21:31 |
| pKa - big differences in pKa values with different options | 3 | User bfad0a7d9d | 22-11-2010 17:05:48 |
| Stereochemistry depictions changed by protonation | 2 | User 0cf6155cf3 | 16-11-2010 00:36:36 |
| HBDA plugin to process molecule as such?? | 6 | User 21b7e0228c | 09-11-2010 13:24:53 |
| imidazole dearomatization?? | 10 | User 21b7e0228c | 09-11-2010 13:11:32 |
| Charge transfer (via strange 2D Quarks?) | 2 | User 21b7e0228c | 09-11-2010 12:59:08 |
| cxcalc averagemolecularpolarizability fails | 2 | User c8f383e15d | 25-10-2010 17:19:23 |
| Aligning several molecules | 26 | User b701b293b4 | 22-10-2010 03:17:01 |
| E/Z isomers representation | 11 | User 3af65074b3 | 21-10-2010 15:28:05 |
| pKa display defects for 3D molecules | 6 | User 25d107bd42 | 17-10-2010 09:13:16 |
| Not all tautomers generated. | 3 | User 81a38f9467 | 11-10-2010 23:20:37 |
| pka - error message: Array index out of range: 14 | 3 | User 677b9c22ff | 07-10-2010 17:26:26 |
| domain of applicability | 2 | User 2b073084cc | 22-09-2010 14:07:31 |
| What's the difference? | 2 | User a706ad2bed | 20-09-2010 02:22:09 |
| Formal vs. Net Charge Calculation | 5 | User 3d1087fe51 | 16-09-2010 18:17:03 |
| Chemical terms for Query structures | 4 | User c3397108ba | 09-09-2010 09:23:11 |
| Formula with markup | 2 | ChemAxon fa971619eb | 02-09-2010 18:18:31 |
| What is "Strongness" parameter in Acidic pKa calcu | 2 | User 1126886aa7 | 27-08-2010 13:13:57 |
| evaulator, class not found exception | 2 | User c68322b4b7 | 13-08-2010 14:08:08 |
| Generating conformers on the B-ring of colchicine | 3 | User 40a6d33ef9 | 12-08-2010 22:54:13 |
| Property tools | 5 | User e4c47b4b69 | 11-08-2010 12:58:29 |
| Identification of heteroaliphatic rings as basic / non-basic | 6 | User fca09bdbff | 09-08-2010 08:10:14 |
| calling the calculator from Java | 4 | User e94ae98ec6 | 06-08-2010 17:54:25 |
| pKa training vs. change in conjugation state | 2 | User 2d3586be8f | 22-07-2010 19:27:45 |
| Inconsistent tautomeric states | 4 | User eab89acc2a | 12-07-2010 16:38:21 |
| pKa correction library for MarvinSketch 5.3.1 applet | 6 | User f338ee5113 | 09-07-2010 16:21:16 |
| Heavy atom count | 23 | User 2466ee5d97 | 05-07-2010 17:19:43 |
| cxcalc -S name using traditional names? | 6 | User 1a3b6cd85b | 29-06-2010 05:13:48 |
| Unexpected tautomeric states | 4 | User eab89acc2a | 10-06-2010 17:11:45 |
| Oxygen and nitrogen counts. | 5 | User fca09bdbff | 09-06-2010 07:54:56 |
| % neutral species at a pH | 5 | User 8cbba88c0e | 03-06-2010 16:16:08 |
| Tautomer calculation fails with JChem 5.3.3 | 2 | User 8bc8ccad88 | 03-06-2010 13:58:33 |
| chemical terms hCount does not equal atomCount("1" | 3 | User 8688ffe688 | 18-05-2010 18:59:17 |
| logP calculation of SRU groups | 2 | User 247a2c5018 | 17-05-2010 12:15:25 |
| changing calculation results | 4 | ChemAxon b124dd5f17 | 15-05-2010 05:56:34 |
| van der waal surface area for basic atoms | 2 | User 5a88369158 | 12-05-2010 02:14:46 |
| does logD depend on trained pKa's? | 2 | User 2d3586be8f | 10-05-2010 17:01:12 |
| pKa variation with structure representation | 4 | User 870ab5b546 | 06-05-2010 03:31:40 |
| Leadlikeness filters | 5 | User 431fcd0e20 | 03-05-2010 14:37:17 |
| Bemis-Murcko frameworks retaining atom type and hybrization? | 2 | User a83787b4e1 | 22-04-2010 19:23:13 |
| Custom calculator Plugin | 5 | User 7b0ee04e66 | 22-04-2010 14:18:58 |
| New Chemical Terms: stereoDoubleBondCount | 7 | User b60e1d3756 | 21-04-2010 13:37:58 |
| No conformers with equatorial group | 4 | User 5fe8796231 | 17-04-2010 08:04:36 |
| pKa plugin | 2 | User c23c5e9da4 | 15-04-2010 09:11:45 |
| difference in result of PSA from chemaxon and pubchem | 10 | User 5a88369158 | 14-04-2010 15:12:27 |
| Calculate apparent pKa for a mixture of two compounds? | 3 | User d2795a4f3b | 08-04-2010 14:44:08 |
| abraham descriptors | 2 | User 5a88369158 | 24-03-2010 18:28:59 |
| Null Pointer Exception when running name | 6 | User 7b0ee04e66 | 12-03-2010 09:35:46 |
| error in outputing lowestenergyconformer | 8 | User 5a88369158 | 10-03-2010 15:10:29 |
| pKa weirdness in JChem 5.3 | 8 | User 870ab5b546 | 09-03-2010 00:02:00 |
| Some stereoisomers are absent | 3 | User 5fe8796231 | 26-02-2010 14:11:48 |
| CAS index name to structure | 5 | User 24a985f585 | 24-02-2010 20:13:52 |
| Is imidazo[1,5-a]pyridine aromatic? | 5 | User fca09bdbff | 19-02-2010 09:30:38 |
| pKa training gives empty pKaReg | 12 | User 2d3586be8f | 09-02-2010 22:59:46 |
| inconsistent results from tautomer calculation | 6 | User 8bc8ccad88 | 09-02-2010 11:50:28 |
| logP training fails | 16 | User 44aac1fba7 | 09-02-2010 10:09:33 |
| cxcalc output options. | 11 | User fca09bdbff | 08-02-2010 18:44:16 |
| Molecule loses stereo information on tautomerization | 3 | User 8bc8ccad88 | 14-01-2010 08:29:00 |
| Hückel analysis | 3 | User 870ab5b546 | 06-01-2010 13:14:55 |
| NullPointerException with AsymmetricAtomCount 5.2.4 | 3 | User 677b9c22ff | 21-12-2009 14:16:03 |
| Inconsistent pKa calculations on polyphosphate moieties | 8 | User 0cf6155cf3 | 16-12-2009 22:47:01 |
| Problem Integrating CXN-Cal Plugins into Seurat | 4 | ChemAxon 89bfcec588 | 15-12-2009 00:23:15 |
| major tautomer calculation problem | 4 | User b91dd8facf | 08-12-2009 09:53:19 |
| RMSD number output for chemaxon.marvin.alignment.Alignment? | 4 | User 677b9c22ff | 07-12-2009 23:41:27 |
| Add hydrogens and 3D clean SDF files with cxcalc | 2 | User 67328ba256 | 07-12-2009 18:30:32 |
| H-Bond donors/acceptors count using Chemaxon Calculator | 12 | User 73ae853b2b | 07-12-2009 10:56:38 |
| conformer generation w/o stereo OK, with R/S fails | 5 | User 677b9c22ff | 06-12-2009 10:22:27 |
| cxcalc batch creates random exactmass in v5.2.4 | 6 | User 677b9c22ff | 05-12-2009 23:23:59 |
| NullPointerException on pKaPlugin, logPPlugin and logDPlugin | 2 | User dfeb81947d | 27-11-2009 14:03:39 |
| VDWSA and wateraccessiblesurfacearea fail but logp, logD OK | 2 | User 677b9c22ff | 25-11-2009 19:17:34 |
| microspeciesdistribution and majormicrospecies | 2 | User 73891ea6c6 | 19-11-2009 13:21:30 |
| Chemical term to return list of ring types present? | 6 | User fca09bdbff | 17-11-2009 08:07:21 |
| Chemical term to count the no. of sp3 carbons in a molecule? | 16 | User fca09bdbff | 02-11-2009 10:37:08 |
| one problem about converting structure to iupac name | 5 | User 7b6e83a531 | 29-10-2009 02:43:05 |
| cxcalc for HBD and HBA | 6 | User 247a2c5018 | 19-10-2009 13:37:18 |
| ring systems error | 3 | User da00f5c453 | 15-10-2009 19:38:04 |
| Exception in thread “main” chemaxon.nfunk.jep.parseexception | 2 | User bff01cf213 | 02-10-2009 21:30:55 |
| Tautomer calculation still slow | 2 | User 8bc8ccad88 | 22-09-2009 08:48:08 |
| Correct number of stereoisomers with InChiKey canonizer | 5 | User 677b9c22ff | 22-09-2009 06:10:21 |
| Can't find calculated LogP value | 3 | User 4e2c5fe0a6 | 17-09-2009 14:56:23 |
| Calculate TOTAL CHARGE of a chemical compound for a given pH | 4 | User 92ed291595 | 11-09-2009 20:11:09 |
| Perchlorate | 5 | User 8bc8ccad88 | 07-09-2009 12:38:07 |
| Rule-based filter for stereoisomers in bridged ring systems | 2 | User 8bc8ccad88 | 27-08-2009 09:31:52 |
| Planarity of amine attached to sp2 carbon | 7 | User 8bc8ccad88 | 27-08-2009 09:06:49 |
| ChemicalTerms: how to plug results into other functions? | 4 | User 74d30c678b | 25-08-2009 10:12:32 |
| ChemicalTerms: heteroRings() not working? | 2 | User 74d30c678b | 25-08-2009 09:48:15 |
| Using 3D alignment for virtual screening | 2 | User 8bc8ccad88 | 07-08-2009 14:03:27 |
| Protomers | 2 | User e0fd08d8c1 | 06-08-2009 08:05:00 |
| apparent inconsistency in pKa's from command line to API | 12 | User 870ab5b546 | 28-07-2009 18:14:28 |
| command-line subtructure count? | 5 | User 74d30c678b | 15-07-2009 08:45:12 |
| Resizing log P/log D window | 2 | User ddb9482c1e | 15-07-2009 05:05:34 |
| heteroAtom count? | 6 | User 74d30c678b | 14-07-2009 07:13:35 |
| chemical terms: alicyclic and aliph.heterocyclic ring count? | 4 | User 74d30c678b | 09-07-2009 07:07:25 |
| h bond acceptor count | 5 | User 5a88369158 | 29-06-2009 19:38:24 |
| acceptor versus acceptor count | 2 | User 5a88369158 | 24-06-2009 19:22:10 |
| Cyclooctane and conformations plugin | 2 | User 5fe8796231 | 19-06-2009 12:39:11 |
| |qi|>0.125 - Geomerty/Molar Surface Area/Solvent Accessib | 2 | User 3c183c845c | 11-06-2009 19:30:59 |
| hydrogen bonding | 7 | User bff01cf213 | 11-06-2009 08:04:08 |
| Aromatization and Aromatic ring count | 5 | User 677b9c22ff | 03-06-2009 23:04:17 |
| logP and HB acceptocount | 3 | User bff01cf213 | 29-05-2009 06:33:14 |
| How to estimate pKa for protons on carbon? | 3 | User a60831ede1 | 26-05-2009 07:45:13 |
| TopologyAnalyserPlugin.getRings() | 6 | User 870ab5b546 | 14-05-2009 02:31:39 |
| cxcalc name java.lang.NullPointerException | 2 | User 677b9c22ff | 07-05-2009 21:22:38 |
| logP - more detailed information | 6 | User 568550d85a | 06-05-2009 16:14:00 |
| carbonyl charges | 4 | User 870ab5b546 | 29-04-2009 18:33:15 |
| bizarre pKa results | 9 | User 870ab5b546 | 29-04-2009 00:01:56 |
| phosphonium salt acidity | 6 | User 870ab5b546 | 10-04-2009 19:51:09 |
| 2 identical structures but 2 different logp | 5 | User 247a2c5018 | 06-04-2009 09:21:53 |
| Problems with SMILES input | 5 | User 8bc8ccad88 | 03-04-2009 12:12:13 |
| LogP of isomers | 12 | User 247a2c5018 | 02-04-2009 08:56:15 |
| TopologyAnalyser fusedAromaticRings | 6 | User da00f5c453 | 30-03-2009 05:14:03 |
| Problems calculating many conformers | 3 | User 25d107bd42 | 24-03-2009 10:12:34 |
| Differences in conformers calc. MarvinSketch / cxcalc | 4 | User 25d107bd42 | 23-03-2009 08:28:33 |
| nitro... and explosive LOGP values! | 4 | User 21b7e0228c | 22-03-2009 07:43:11 |
| About 3D generation | 2 | User 0f28873a29 | 17-03-2009 20:50:53 |
| Clean 3D problems, clean 3d methods | 9 | User 870ab5b546 | 16-03-2009 14:14:47 |
| calculation of LogP value for tautomer structure | 3 | User 247a2c5018 | 16-03-2009 10:08:52 |
| Inconsistent molecular structure error | 16 | User 247a2c5018 | 12-03-2009 15:06:15 |
| TopologyAnalyser stereoDoubleBondCount | 7 | User 73531e86ff | 12-03-2009 12:48:29 |
| logp help | 8 | User 551e3ff0f7 | 06-03-2009 09:30:50 |
| pyramidal C+ in conformation plugin | 3 | User 5fe8796231 | 04-03-2009 14:41:40 |
| tpsa implementation is different? | 3 | User 8139ea8dbd | 28-02-2009 01:37:54 |
| Wittig reagent / pka bug | 9 | User f52820d97e | 27-02-2009 14:45:03 |
| MoleculeGraph.getTotalCharge() deprecation | 4 | User 870ab5b546 | 27-02-2009 04:08:20 |
| Problem with NaN charges on hydrogens from ChargePlugin | 7 | User 8c68bb23cf | 12-02-2009 18:09:54 |
| Stereoisomer Plugin and Enhanced Stereochemistry | 3 | User 8717ac71bd | 10-02-2009 21:15:35 |
| Performance of conformer plugin on Kirchmair dataset | 8 | User 8bc8ccad88 | 09-02-2009 18:17:33 |
| Memory leak and crash during ASA and VDWSA calculations (3D) | 14 | User 677b9c22ff | 04-02-2009 09:40:03 |
| tautomeric form of guanidines and pka | 2 | User 3ef53c2881 | 31-01-2009 06:14:30 |
| solubility plugin | 2 | User 596f3ef229 | 29-01-2009 00:08:22 |
| Br vs. I | 6 | User 870ab5b546 | 12-01-2009 19:17:56 |
| PCA java.lang.NoClassDefFoundError: | 2 | User 677b9c22ff | 10-01-2009 02:22:10 |
| cxcalc command line--"syntax is incorrect" problem | 7 | User 6d44f00e00 | 09-01-2009 16:24:27 |
| Problem with explicit H after ResonnancePlugin | 3 | User b43987babd | 09-01-2009 16:12:44 |
| problem with energyE() calculation? | 6 | User 870ab5b546 | 06-01-2009 20:49:32 |
| Different num of stereoisomers in v5.1.0 | 2 | User 677b9c22ff | 23-12-2008 21:49:46 |
| div0 during stereocalc filter invalid 3D | 2 | User 677b9c22ff | 20-12-2008 08:02:36 |
| 143 % Microspecies distribution in pKa calc. | 3 | User 25d107bd42 | 14-12-2008 14:37:13 |
| Resonance formulas are not isomers | 18 | User 25d107bd42 | 07-12-2008 22:12:19 |
| No conformer and no dreiding energy from existing molecule | 5 | User 677b9c22ff | 05-12-2008 04:57:22 |
| major microspecies calculation | 2 | User c2d41a4dbe | 26-11-2008 10:18:35 |
| Problems calculation of acid-pKa and base-pKa values | 30 | User 25d107bd42 | 24-11-2008 12:22:17 |
| How to get coordinates from a 3D conformer? | 6 | User 677b9c22ff | 15-11-2008 05:04:46 |
| plugin.setTimelimit() for Geometry plugin? | 4 | User 677b9c22ff | 15-11-2008 03:48:40 |
| Div 0 during stereoisomercleaning in Marvin 5.2.0 | 2 | User 677b9c22ff | 15-11-2008 02:45:38 |
| LogP Prediction | 4 | User 0370f3b951 | 12-11-2008 19:49:08 |
| why can a ionization state not repeat itself? | 2 | User 1f9031b389 | 06-11-2008 21:41:15 |
| IJC chemical terms for reactants/products in reaction tables | 2 | User e707056b27 | 05-11-2008 22:27:19 |
| cxcalc hydrgens not connected | 7 | User 16a938e5e3 | 05-11-2008 18:09:50 |
| What kind of calculating formula in pka plagin ? | 2 | User e037997102 | 05-11-2008 09:09:23 |
| 2D sketch for multiple ionization states | 4 | User 1f9031b389 | 04-11-2008 23:18:09 |
| Correct number of stereoisomers - which approach? | 2 | User 677b9c22ff | 04-11-2008 20:13:20 |
| Stereoisomer names in cxcalc and marvin different? | 8 | User 677b9c22ff | 04-11-2008 19:35:08 |
| ArrayIndexOutOfBoundsException during 3D clean | 3 | User 677b9c22ff | 03-11-2008 22:57:48 |
| Div 0 during stereoisomercleaning in Marvin 5.1.0 | 2 | User 677b9c22ff | 03-11-2008 22:18:57 |
| distorted conformation | 6 | User b9a20dfb36 | 30-10-2008 22:00:09 |
| calculation of lipinsky rules by cxcalc | 4 | User 247a2c5018 | 20-10-2008 14:34:55 |
| sdf headers | 3 | User 1033cfd7dc | 14-10-2008 13:41:15 |
| Breakdown of stereoisomercount in cxcalc wrong, ok in Marvin | 4 | User 677b9c22ff | 11-10-2008 21:43:16 |
| batch mode pKa calculation | 5 | User 1a5651cbd7 | 10-10-2008 20:58:33 |
| Macrospecies distribution cut-off? | 3 | User 677b9c22ff | 09-10-2008 23:31:02 |
| Calculation of average charge of molecule at a given pH | 4 | User 67328ba256 | 07-10-2008 16:52:10 |
| Error Calculating hbonddonoracceptor, molecularsurfacearea, | 5 | User 2f67f74af0 | 03-10-2008 15:40:52 |
| Surface areas evolving? | 2 | User 677b9c22ff | 02-10-2008 02:09:32 |
| Syntax Error in evaluate match | 4 | User 8021c13096 | 11-09-2008 17:00:06 |
| Problems with pKa plug-in accuracy | 52 | User 0cf6155cf3 | 10-09-2008 01:15:00 |
| save ionized molecules | 4 | ChemAxon 60613ab728 | 09-09-2008 12:29:49 |
| Absolute configuration switch during 3D generation | 3 | User 677b9c22ff | 01-09-2008 20:41:06 |
| Molecular surface area 3D problem | 2 | User 677b9c22ff | 01-09-2008 07:20:59 |
| Cached mode in API | 3 | User 677b9c22ff | 01-09-2008 04:14:54 |
| Timeout for cxcalc - was cxcalc never finishes | 3 | User 677b9c22ff | 29-08-2008 01:57:43 |
| Tricky stereogeneration and naming problem. | 2 | User 677b9c22ff | 28-08-2008 17:55:12 |
| Stereoisomer generation problem | 2 | User 677b9c22ff | 19-08-2008 01:07:06 |
| UOE in cxcalc maximalprojectionradius | 2 | User 677b9c22ff | 16-08-2008 03:16:37 |
| Evaluator command line use | 3 | User 677b9c22ff | 08-08-2008 02:55:55 |
| problem reporting hbonds using cxcalc | 2 | User d48dc1f8d2 | 06-08-2008 21:19:12 |
| NullPointerException when using ElemantalAnalyser | 5 | User fe5cbe5ff5 | 05-08-2008 18:01:16 |
| calculate charge with or without resonant structure | 3 | User cf9dce26b3 | 04-08-2008 14:43:04 |
| cxcalc -- warning appear when , was added | 5 | User cf9dce26b3 | 31-07-2008 13:39:14 |
| LogP Calculation using logPPlugin | 6 | User fe5cbe5ff5 | 29-07-2008 18:13:12 |
| evaluator index out of bound (max elements 1000) | 2 | User 677b9c22ff | 22-07-2008 02:43:21 |
| Obtaining the macro pKa's for a multiprotic compound | 6 | User 0cf6155cf3 | 21-07-2008 18:57:20 |
| properties rotatableBondCount | 4 | User 247a2c5018 | 16-07-2008 12:23:09 |
| Pressure and temperature assumptions for plugin computations | 3 | User 0cf6155cf3 | 14-07-2008 23:16:00 |
| prediction of H and C NMR shifts | 2 | User 644485ab71 | 08-07-2008 15:23:57 |
| Problems with logP calculator | 2 | User c7aa89135f | 03-07-2008 13:24:54 |
| pKa plugin in Marvinsketch 5.0.2.1 | 6 | User dc495ffb3f | 20-06-2008 13:00:26 |
| Conformational search | 7 | ChemAxon e274e1bada | 18-06-2008 23:47:00 |
| About query molecules | 5 | User 0f28873a29 | 08-06-2008 13:22:38 |
| Molecular Volume determination | 10 | User f564ccf382 | 04-06-2008 17:10:39 |
| Tautomrs and Deuterium | 2 | User 4e4b708dbd | 20-05-2008 11:08:20 |
| After opening a xyz-file the tools don't work ? | 2 | User 25d107bd42 | 07-05-2008 20:24:29 |
| Tautomers and Conformers of Vitamin C | 22 | User 25d107bd42 | 07-05-2008 12:49:12 |
| Geometry display | 3 | User 25d107bd42 | 30-04-2008 20:34:26 |
| Symbols not belonging to the periodic table | 2 | User a216001020 | 23-04-2008 17:57:55 |
| How to use ElementalAnalyserPlugin? | 2 | User ceff79a960 | 18-04-2008 15:33:50 |
| Any tools for molecular surface projections? | 2 | User 2477d057f2 | 14-04-2008 19:51:33 |
| Formal charges in resonance formulas | 3 | User 25d107bd42 | 08-04-2008 16:31:30 |
| LogP calculation takes unusually long | 2 | User 036058eabf | 07-04-2008 13:09:56 |
| marvin plugin | 2 | User 1e4fa0a471 | 04-04-2008 10:27:42 |
| LogD values | 5 | User 472587a998 | 04-04-2008 07:49:17 |
| Predict the LogP of ionic molecules | 1 | User ed8ff835e8 | 31-03-2008 10:34:38 |
| another problem with LogD | 10 | User ed8ff835e8 | 31-03-2008 05:45:23 |
| a problem about predicting the logP. | 4 | User ed8ff835e8 | 31-03-2008 03:58:20 |
| conformers and dreidingnergy | 5 | User 1bf9422018 | 29-03-2008 21:19:29 |
| Rotatable bond identification issue | 11 | User 036058eabf | 20-03-2008 19:51:39 |
| Generating stereoisomers with given chirality as constraint | 17 | User 6157004068 | 20-03-2008 18:07:02 |
| suggestion for calculation of membrane logP and membrane pKa | 7 | User 2477d057f2 | 19-03-2008 19:06:50 |
| New cxcalc huckel options | 8 | User 25d107bd42 | 14-03-2008 16:55:16 |
| logp() function in evaluater | 4 | User 4b8a3205dc | 11-03-2008 10:41:50 |
| Hueckel calc. problems with resonance systems | 25 | User 25d107bd42 | 07-03-2008 09:27:49 |
| Conformers and energies for chiral molecules | 25 | User 25d107bd42 | 02-03-2008 19:17:51 |
| Why is "Save as" in geometry calc. now blocked ? | 3 | User 25d107bd42 | 02-03-2008 17:37:49 |
| MarvinView conformational problem | 2 | User 69dfb518d1 | 27-02-2008 17:50:36 |
| No regular build due to fallback | 2 | User 036058eabf | 26-02-2008 13:29:57 |
| Principle moments of inertia | 2 | User c65f7ade2a | 24-02-2008 00:00:36 |
| Resonance hybrids + Contribution of delocalization to logP | 3 | User 2477d057f2 | 21-02-2008 15:40:18 |
| Canonical smiles for tautomers | 4 | User 9852713200 | 19-02-2008 16:56:33 |
| pKa pb | 4 | User f52820d97e | 19-02-2008 10:14:31 |
| Problems with Hueckel Analysis HMO calculations | 40 | User 25d107bd42 | 18-02-2008 21:35:38 |
| Solubility Plugin | 2 | User 73b6540133 | 05-02-2008 12:58:18 |
| Steric Hindrance Definition | 4 | User 25d107bd42 | 01-02-2008 20:11:47 |
| Dreiding Energy Dimension | 4 | User 25d107bd42 | 01-02-2008 19:46:23 |
| strange clean3d behaviour | 2 | User 568550d85a | 01-02-2008 09:32:19 |
| Hueckel Calculations Parameter | 3 | User 25d107bd42 | 26-01-2008 17:44:30 |
| Plugins for Jchem | 3 | User 9700cbb5ff | 22-01-2008 17:15:48 |
| Calculation result is not defined for query molecules | 25 | User f52820d97e | 22-01-2008 09:53:26 |
| net charge of a molecule on a given pH | 16 | ChemAxon d76e6e95eb | 19-01-2008 10:55:47 |
| Chemical Validation Plugin | 9 | User f564ccf382 | 17-01-2008 18:29:00 |
| Hydrogen Bond Donor-Acceptor rules | 17 | ChemAxon 60613ab728 | 17-01-2008 07:59:49 |
| 3D Polarization (Thole) | 7 | User 8a8820633e | 09-01-2008 14:52:43 |
| error while tautomer calculation | 5 | User fdee5ee126 | 03-12-2007 10:40:47 |
| JC_FORMULA function: Results for simple structures | 2 | User 0908c5ccdd | 09-11-2007 10:06:03 |
| multi ionization centers and pKa | 6 | User 204415f4a4 | 30-10-2007 16:05:53 |
| Conformers and Hydrogen bonds | 17 | User f52820d97e | 29-10-2007 14:10:05 |
| energyE | 11 | User 870ab5b546 | 22-10-2007 19:48:38 |
| Apparent logP Discrepancy | 4 | User f564ccf382 | 18-10-2007 14:55:59 |
| MArvinBeans version 3.3.3 and Molinspiration | 2 | User f564ccf382 | 16-10-2007 11:00:40 |
| rings ! | 7 | User 204415f4a4 | 16-10-2007 10:38:04 |
| azide pKa | 4 | User 870ab5b546 | 11-10-2007 23:48:09 |
| Pka (batch mode and individual) | 8 | User 5b7b568917 | 08-10-2007 19:35:28 |
| isotopeFormula and dotDisconnectedFormula | 2 | User d056e985a7 | 08-10-2007 00:52:19 |
| Hydrogen bonds in MarvinSketch 4.1.13.0 | 2 | User 6c31933a46 | 25-09-2007 20:15:52 |
| cxcalc conformer option problem | 2 | User 677b9c22ff | 20-09-2007 21:29:15 |
| dreiding energy calculation | 12 | User 870ab5b546 | 17-09-2007 16:54:40 |
| pKa in Chemical Terms: equivalent to NaN or null? | 29 | User 870ab5b546 | 12-09-2007 17:35:15 |
| pKa inconsistencies | 9 | User 870ab5b546 | 04-06-2007 16:52:43 |
| Custom Atomic Weights | 3 | User 2347372188 | 01-06-2007 16:15:08 |
| aromatization & canonical resonance form | 2 | User 870ab5b546 | 01-06-2007 03:21:21 |
| How do I get single pKa value via sql jc_evaluate? | 10 | User 8688ffe688 | 23-05-2007 17:56:24 |
| wrong value for calculator plugins with version 3.1.5 | 9 | User 86810cf9fa | 23-05-2007 17:19:01 |
| output to separate files | 3 | User ff8068260b | 22-05-2007 11:56:53 |
| PSA calculation in marvinview | 3 | User c35f0bddd0 | 21-05-2007 16:12:56 |
| pKa value | 9 | User 57b605c251 | 17-05-2007 05:23:38 |
| ArrayIndexOutOfBoundsException | 6 | User c23c5e9da4 | 10-05-2007 02:54:09 |
| Error in Microspecies Distribution for PABA | 22 | User 5508363905 | 08-05-2007 17:54:16 |
| Error in Predicted Acidic pKa for Nicotinic Acid | 5 | User fdf46bcd9e | 08-05-2007 11:04:43 |
| logD - Anomolous Behavior? | 20 | User fdf46bcd9e | 26-04-2007 13:03:58 |
| logD Calculation - Possible to Specify pKa's? | 2 | User fdf46bcd9e | 26-04-2007 11:52:25 |
| plugin license setup | 7 | User 37df300f74 | 18-04-2007 12:45:27 |
| doubly propargylic carbanion, alkynes | 6 | User 870ab5b546 | 19-03-2007 23:46:30 |
| My php code can't see the file licences | 6 | User 247a2c5018 | 16-03-2007 22:24:56 |
| vinylogous enolate | 26 | User 870ab5b546 | 05-03-2007 02:01:46 |
| LogP Calculator - Which Algorithm? | 3 | User 0908c5ccdd | 23-02-2007 11:51:35 |
| SDF files with reaction centers marked | 2 | User a216001020 | 07-02-2007 11:17:22 |
| problem with HBDA calculation | 5 | User 86810cf9fa | 06-02-2007 17:16:08 |
| TPSAPlugin licence key not accepted | 6 | User de6e22a0b6 | 29-01-2007 12:44:27 |
| number of aromatic and/or aliphatic rings | 4 | User 677b9c22ff | 19-01-2007 02:36:12 |
| pKa theophylline | 2 | User 5508363905 | 18-01-2007 00:24:43 |
| Some cxcalc terms fail even with fallback option on | 2 | User 677b9c22ff | 09-01-2007 22:43:07 |
| Geometry option fails for (bastard) Claus Benzol | 2 | User 677b9c22ff | 04-01-2007 21:10:39 |
| Identification of chiral centers | 7 | User a216001020 | 21-12-2006 11:15:13 |
| Active MolWeight | 3 | User 1033cfd7dc | 12-12-2006 22:40:12 |
| some more pKa bugs | 3 | User 870ab5b546 | 10-12-2006 18:22:27 |
| Evaluator slow during pka evaluation, old test version fast | 4 | User 677b9c22ff | 09-12-2006 23:46:05 |
| "canonical resonance form"? | 6 | User 870ab5b546 | 09-12-2006 15:29:45 |
| minor bug in ResonancePlugin | 2 | User 870ab5b546 | 09-12-2006 03:24:54 |
| fun with DYNAMICpKaPREFIX, some remaining bugs | 11 | User 870ab5b546 | 01-12-2006 18:42:23 |
| Exception in ConformerPlugin | 5 | User f6678ce8b0 | 29-11-2006 11:39:39 |
| pKa image | 2 | User 1033cfd7dc | 23-11-2006 13:03:22 |
| Conformers generation | 18 | User f6678ce8b0 | 15-11-2006 14:33:15 |
| Quality of dreiding force field vs. MMFF94 | 6 | User 677b9c22ff | 15-11-2006 02:50:52 |
| cxcalc java.io.IOException , but in Marvin it works | 4 | User 677b9c22ff | 14-11-2006 21:50:59 |
| resonance plugin problem | 2 | User 870ab5b546 | 14-11-2006 15:06:01 |
| carbonate ion | 4 | User 870ab5b546 | 12-11-2006 02:15:41 |
| minor pKaPlugin bug | 2 | User d83ec9d6e4 | 03-11-2006 19:59:55 |
| Merge MajorMicrospeciesPlugin and pKaPlugin! | 2 | User 21b7e0228c | 03-11-2006 15:15:15 |
| pKa calculation error | 2 | User 870ab5b546 | 26-10-2006 21:00:01 |
| LogP Accuracy - JChem vs. EPI-Suite | 7 | User 677b9c22ff | 26-10-2006 02:55:44 |
| pb academic licence keys installation | 3 | User 48bff09cff | 09-10-2006 13:15:40 |
| black sheep of the chargePlugin... | 5 | User 21b7e0228c | 05-10-2006 10:13:45 |
| GUI polarizability (atomic / molecular) | 2 | User a216001020 | 02-10-2006 12:31:59 |
| Can the tag of the result in sdf be more clear? | 3 | User 2466ec6b83 | 29-09-2006 14:49:28 |
| Number of arguments in cxcalc on Windows | 4 | User a216001020 | 29-09-2006 11:59:45 |
| License problems | 4 | User c0e481a82c | 28-09-2006 11:02:56 |
| Unique charges | 13 | User a216001020 | 22-09-2006 11:47:22 |
| charge for more than one fragment | 2 | User 2466ec6b83 | 18-09-2006 17:53:53 |
| Charge of hydrogen atoms | 2 | ChemAxon 9c0afc9aaf | 11-09-2006 13:53:01 |
| calculate loGP with cxcalc for structures with salts | 7 | User 247a2c5018 | 05-09-2006 09:16:39 |
| basic pKa's | 46 | User 870ab5b546 | 26-07-2006 20:07:48 |
| Running cxcalc from a script. | 3 | User 13895fa0b3 | 19-07-2006 16:33:14 |
| pKa in different solvants + manual pKa & microspecies | 3 | User f52820d97e | 19-07-2006 13:42:12 |
| ConformerPlugin | 14 | User 21b7e0228c | 13-07-2006 16:16:18 |
| setInputMolecule exception | 5 | User ffb6e86569 | 28-06-2006 06:23:53 |
| pKa of benzodiazepines | 2 | User e81aa85d78 | 27-06-2006 12:50:56 |
| Electronegativities | 4 | User a216001020 | 26-06-2006 17:20:00 |
| GeometryPlugin | 2 | User 2793f13b08 | 16-06-2006 19:05:36 |
| pKa value of ephedrine, N-methylephedrine, norephedrine | 5 | User 5508363905 | 10-06-2006 00:33:40 |
| Partial charge calculation | 2 | ChemAxon 43e6884a7a | 08-06-2006 19:10:06 |
| Exporting results from plugins to C++ file | 3 | User f564ccf382 | 25-05-2006 07:38:19 |
| pKa adenine | 5 | User 5508363905 | 10-05-2006 21:52:15 |
| pka plugin and aromaticity | 5 | User a5fe0fba75 | 04-05-2006 15:57:35 |
| Tautomeric forms | 3 | User 3b79244224 | 03-05-2006 09:15:15 |
| pKa plugin applicability | 4 | User 3b79244224 | 26-04-2006 13:02:11 |
| pKa predictions for Dihydroxybezenes | 2 | User 5508363905 | 21-04-2006 23:53:41 |
| Match and matchcount | 8 | User 538416f930 | 14-04-2006 21:58:52 |
| logP prediction for riboflavin | 3 | User 5508363905 | 29-03-2006 23:13:19 |
| pKa and logP for caffeine | 2 | User 5508363905 | 29-03-2006 22:51:08 |
| H bond viewer | 3 | User 5508363905 | 09-03-2006 18:34:39 |
| pKa predictions for Furosemide | 10 | User 5508363905 | 23-02-2006 00:53:53 |
| logD values for basic compounds @ pH 2 units below pKa | 7 | User 5508363905 | 19-02-2006 00:04:36 |
| Marvin Provide Dipole Moment Value for Molecule | 2 | User 5508363905 | 18-02-2006 23:52:08 |
| Evaluator | 2 | User b22f714996 | 13-02-2006 22:17:38 |
| Little bug with evaluator and a SD file | 7 | User c226609425 | 08-02-2006 11:18:13 |
| Polarization and 3D clean | 7 | User 8a8820633e | 02-02-2006 14:46:35 |
| Stereoisomery | 2 | ChemAxon 587f88acea | 27-01-2006 20:03:39 |
| same structure but LOGP different : why? | 6 | User 247a2c5018 | 26-01-2006 16:00:24 |
| cxcalc option to store only logp value | 2 | User 247a2c5018 | 13-01-2006 10:42:20 |
| command CXCALC -S modify the CTAB block | 12 | User 247a2c5018 | 11-01-2006 16:31:07 |
| warning : Partial parity information is applied | 6 | User 247a2c5018 | 11-01-2006 08:53:01 |
| creepy behavior - Charge/MajorMirospeciesPlugin | 6 | User 21b7e0228c | 16-12-2005 17:43:41 |
| protein pKas? | 3 | User 21b7e0228c | 16-12-2005 14:31:55 |
| Solvent-accessible surface fraction of atoms? | 2 | User 21b7e0228c | 14-12-2005 09:21:39 |
| a theoretical pre resonant Raman calculation using gaussian | 3 | User 0bff540aea | 02-12-2005 15:39:31 |
| calculating properties | 6 | User e34a92cce5 | 01-12-2005 20:04:55 |
| MajorMicrospeciesPlugin - license key question | 1 | ChemAxon b124dd5f17 | 23-11-2005 11:22:53 |
| pichargedensity | 2 | User 538416f930 | 01-11-2005 22:35:07 |
| Plugin Major Microspecies: somes molecules eliminates | 2 | User e47fc0b649 | 20-10-2005 16:06:26 |
| formulas | 5 | User 870ab5b546 | 09-10-2005 15:01:11 |
| empty string | 6 | User f564ccf382 | 03-10-2005 18:40:34 |
| How to use logP,pKa with SMILES strings | 11 | User f564ccf382 | 23-09-2005 09:53:57 |
| isotopes in elemental analysis | 4 | User 870ab5b546 | 12-09-2005 16:41:11 |
| discrete charge output | 2 | User 259f5a561c | 06-09-2005 18:17:26 |
| pKa prediction | 2 | User aac6a645c9 | 16-08-2005 15:38:56 |
| java.lang.ArrayIndexOutOfBoundsException: -1 | 12 | User 60304eb1fa | 01-08-2005 15:07:21 |
| sub-structure search | 3 | User 259f5a561c | 20-07-2005 18:23:13 |
| pKa of perylene derivatives | 6 | ChemAxon 587f88acea | 14-07-2005 15:48:46 |
| pka as function of ionic strength | 2 | User 259f5a561c | 06-07-2005 22:46:09 |
| automated pka output | 12 | User 259f5a561c | 03-07-2005 21:34:34 |
| Copying pKa plots | 2 | User 0224fcf261 | 22-06-2005 16:44:25 |
| exception on molecule for HBDAPlugin | 7 | User dfeb81947d | 07-06-2005 15:52:59 |
| clogp calculator | 4 | User 8688ffe688 | 24-05-2005 17:44:04 |
| ??NullPointerException in pka calculation?? | 8 | User 21b7e0228c | 26-04-2005 13:37:29 |
| Major microspecies | 2 | 20-04-2005 16:05:16 | |
| CXCALC crashing with large files | 7 | User 19b92665cf | 06-04-2005 12:29:43 |
| Number of bonds | 3 | User df6a016d07 | 30-03-2005 09:51:22 |
| graphs in batch mode | 2 | 25-03-2005 16:36:07 | |
| atom numbering?? | 7 | User 21b7e0228c | 04-03-2005 17:34:11 |
| alkaline alkaloids... | 3 | User 21b7e0228c | 03-03-2005 13:40:57 |
| representation of pka microspecies | 4 | User df6a016d07 | 03-03-2005 09:52:34 |
| dihedral angles | 17 | User 870ab5b546 | 02-02-2005 17:01:18 |
| Unit of Dreiding force field energies | 3 | ChemAxon 587f88acea | 01-02-2005 23:25:09 |
| The temperature value of pka plugin | 5 | User f0c0352149 | 08-11-2004 13:51:08 |
| charge for a protein at a certain pH ... | 2 | ChemAxon b124dd5f17 | 28-10-2004 08:36:51 |
| units | 6 | ChemAxon b124dd5f17 | 28-10-2004 08:35:45 |
| using Calculator Plugins | 8 | 08-10-2004 14:15:33 | |
| Protonation states | 2 | 24-09-2004 16:27:36 | |
| Exact mass calculation | 4 | 14-07-2004 15:34:16 | |
| plugin API | 2 | 05-07-2004 14:04:12 | |
| Rotatable Bonds | 4 | User 65339aced8 | 16-06-2004 08:03:54 |
| Useful resources | 1 | ChemAxon b124dd5f17 | 01-06-2004 09:26:43 |