Structure based predictions: Calculator Plugins & Chemical Terms

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