Page tree
Skip to end of metadata
Go to start of metadata

6th March 2017, Calculator Plugins, 17.03.06

New features and improvements

27th February 2017, Calculator Plugins, 17.02.27

Bugfixes

  • Incorrect pKa and pH-dependent solubility predicted for the indigo (CAS 482-89-3) molecule
  • Wrong output after filtering generated 3D stereoisomers in the StereoIsomer Plugin
  • Input molecule (with the predicted properties) does not appear correctly in the output window of some protonation-type plugins (e.g. pKa, HBDA)
  • Incorrect Elemental Analysis calculations results (e.g. mass, formula) for larger molecules with S-groups 
  • Alignment Plugin throws an exception when there are no input molecules on the canvas

20th February 2017, Calculator Plugins, 17.02.20

Bugfixes

  • Incorrect tautomer distribution predicted for some thioamide compounds in the Tautomer Plugin
  • Incorrect tautomer distribution predicted for some nitroparaffin compounds in the Tautomer Plugin
  • Incorrect normal canonical tautomers calculated for some heterocyclic compounds in the Tautomer Plugin
  • Input molecules don't appear in the result window of the NMR Predictor. The molecules only appeared after hitting the Update button of the viewer.
  • Input molecule appears small and translated in the result window of the Solubility Predictor even after pressing the Update button of the viewer.
     

13th February 2017, Calculator Plugins, 17.02.13

New features and improvements

  • Charged and isotope atoms are recognized in formula during Elemental Analysis calculations (e.g. mass)

23rd January 2017, Chemical Terms, 17.01.23

New features and improvements

  • New Largest Conjugated System calculation functions are available in Chemical Terms
  • New Chemical Terms demo site is available

16th January 2017, Calculator Plugins, 17.01.16

Bugfixes

  • Matching normal canonical forms of some molecules to the ones found in the literature

9th January 2017, Calculator Plugins, 17.01.09

Bugfixes

  • Incorrect van der Waals radius of the radon atom used for van der Waals volume calculation

2nd January 2017, Calculator Plugins, 17.01.02

Bugfixes

  • Generic tautomer form of some molecules change after CXSMILES export and import

26th December 2016, Calculator Plugins, 16.12.26

Bugfixes

19th December 2016, Calculator Plugins, 16.12.19

Bugfixes

  • Strange generic tautomer forms for some molecules
  • Incorrect tautomer distributions for different tautomer forms of the same molecule

21st November 2016, Chemical Terms, 16.11.21

New features and improvements

  • Introducing name export options for the name() function

14th November 2016, Calculator Plugins, 16.11.14

Bugfixes

  • Incorrect pKa values are calculated for MINA and DAM (acetone derivative) compounds
  • OutOfMemoryError was thrown during conformer generation
     

17th October 2016, Calculator Plugins, 16.10.17

Bugfixes

  • Solubility values for the same molecule represented by different SMILES codes were different

10th October 2016, Chemical Terms, 16.10.10

Bugfixes

  • Incorrect dominant tautomer forms are generated for some azide-type molecules using the dominantTautomer() function

3rd October 2016, Chemical Terms, 16.10.3

Bugfixes

  • Incorrect dominant tautomer forms are generated for some molecules containing Se using the dominantTautomer() function

5th September 2016, Calculator Plugins, 16.9.5

Bugfixes

New features and improvements

  • Large molecules make the pH-dependent solubility calculation slow down. Calculation was speeded up. 

29th August 2016, Chemical Terms, 16.8.29

Bugfixes

  • Incorrect dominant tautomer forms and distributions are generated using the dominantTautomer() function

29th August 2016, Calculator Plugins, 16.8.29

Bugfixes

  • Incorrect isotope handling during tautomerization: isotope atoms vanish in result tautomer forms


18th July 2016, Calculator Plugins, 16.7.18

Bugfixes

4th July 2016, Calculator Plugins, 16.7.4

Bugfixes

  • Some molecules are not standardized correctly due to tautomerization

13th June 2016, Calculator Plugins, 16.6.13

Bugfixes

  • Atomic charges don't add up to total charge in the Charge Plugin for some molecule
  • Normal canonical tautomer generation throws Exception for some molecules during standardization
  • Incorrect standardized form of cyanidine due to wrong tautomerization

10th May 2016, Calculator Plugins, 16.5.10

Bugfixes 

  • Elemental Analysis Plugin calculates basic properties for molecules with double variation bonds incorrectly

3rd May 2016, Calculator Plugins, 16.5.3

New features and improvements

  • Some properties and calculation option are removed from the Elemental Analysis Plugin, and the plugin window is re-organized based on some user feedback

April 25th 2016, Calculator Plugins, 16.4.25

Bugfixes

  • Precision of calculations does not work as expected in the Analysis Box in MarvinSketch
     

April 18th 2016, Calculator Plugins, 16.4.18

New features and improvements

May 16th 2016, Calculator Plugins, 16.5.16

Bugfixes

  • Incorrect tautomerization of some pyridine derivatives

 

February 22nd 2016, Calculator Plugins, 16.2.22

Bugfixes

  • Exception was thrown during generic tautomer calculation for a specific molecule.

January 18th 2016, Calculator Plugins, 16.1.18

Bugfixes

January 11th 2016, Calculator Plugins, 16.1.11

New features and improvements

  • New feature in the Tautomerize Plugin: canonical tautomerization of organic molecules containing metal atoms. See an example of tautomer pairs below:

January 11th 2016, Chemical Terms, 16.1.11

New features and improvements

  • Improving the following Chemical Terms functions to handle atom index arrays as input parameters: formalCharge(), hCount(), connections(), valence(), radicalCount(), atno(), map().


Bugfixes

  • Improving the matchCount() function to handle molecules with query Hs.

December 14th 2015, Calculator Plugins, 15.12.14

Bugfixes

  • Bugfix for the Tautomerization Plugin: the plugin gave back different canonical tautomers from what were expected for oxim-type molecules.
  • Bugfix for the NMR Plugin: calculating NMR spectra for highlighted molecules did not work.

November 9th, 2015, Calculator Plugins, 15.11.9

Bugfixes

  • Bugfix for the Refractivity Plugin: refractivity failed for a molecule throwing exception. See the forum topic for details.
  • Bugfix for the pKPlugin: inconsistent calculated values for the same molecule represented in different atom order. See the forum topic for details. 
  • Bugfix for the 3D Alignment Plugin: molecule selecting function did not work properly during the alignment process. See the forum topic for details.

November 2nd, 2015, Calculator Plugins, 15.11.2

Bugfixes

  • Bugfixes for the Tautomer Plugin: bugs in the dominant tautomer distribution calculation for molecules containing P. See the forum link for details.
  • Bugfix for the Solubility Predictor: calculated solubility at pH 7.4 was not the same in cxcalc and MarvinSketch

October 26th, 2015, Calculator Plugins, 15.10.26

Bugfixes

  • Bugfix for aromatization/de-aromatization: errors in conversion between aromatic and Kekulé forms.

October 12th, 2015, Chemical Terms, 15.10.12

Bugfixes

  • Bugfix for calculating chemical properties for agents in ReactionContext: evaluating Chemical Terms functions for reaction agents threw Exception 

October 5th, 2015, Calculator Plugins, 15.10.5

Bugfixes

September 14th, 2015, Calculator Plugins, 15.9.14

Bugfixes

August 24th, 2015, Calculator Plugins, 15.8.24

Bugfixes 

  • Bugfix for major microspecies calculation in cxcalc: fix for lost SD properties in the output.
  • Bugfix for the logP/logD plugin: correct error message shown for cation/anion concentration setting

August 10th, 2015, Calculator Plugins, 15.8.10

Bugfixes

  • pKa calculation fixes for amide structures. See the forum link for details.
  • Fix for solving the pKa calculation slow-down and JVM break.

August 3rd, 2015, Calculator Plugins, 15.8.3

New features and improvements

  • Calculating chemical properties for highlighted structures: it is possible to run the calculators for highlighted structures in MarvinSketch. 
  • Solubility results/plot is automatically updated when the molecule is modified on the canvas in MarvinSketch.
  • New HLB node in KNIME is now available. See the KNIME release notes for details.

July 20th, 2015, Calculator Plugins, 15.7.20

Bugfixes

  • Bugfix for tautomerization: tautomer generation for molecules with explicit Hs wasn't working properly.

July 13th, 2015, Calculator Plugins, 15.7.13

Bugfixes

  • Bugfix for rendering acidic/basic pKa values: red/blue representation wasn't working.  

June 29th, 2015, Calculator Plugins, 15.6.29

Bugfixes

  • Bugfixes for tautomerization: various bugs in the tautomerization of the Standardizer KNIME node; tautomerization of indazole for its pKa calculation was incorrect.
  • Bugfix for geometry optimization with MMFF94 in the Geometry Plugin

June 8th, 2015, Calculator Plugins, 15.6.8

Bugfixes

  • Bugfix for the Tautomer Plugin: tautomerization of 4-hydroxycoumarin wasn't correct.

June 1st, 2015, Calculator Plugins, 15.6.1

Bugfixes

  • Bugfix for the Tautomer Plugin: bad oxo-enol tautomerization for a molecule.
  • Bugfix for the Tautomer Plugin: calculating dominant tautomer distribution in cxcalc didn't behave well for certain molecules.

May 18th, 2015, Calculator Plugins, 15.5.18

New features and improvements

  • Releasing the new HLB Predictor in MarvinSketch. See the documentation here

Bugfixes

  • Bugfix for calculating the pKa for carbanions. See the forum topic about the bug here.

April 27th, 2015, Calculator Plugins, 15.4.27

New features and improvements

  • Releasing the new HLB Predictor in cxcalc, its API and in Chemical Terms. See the documentation here.

April 13th, 2015, Calculator Plugins, 15.4.13

New features and improvements

  • Improving and modifying the tautomerization options in the Tautomerization Plugin. See the documentation for details.
  • Improving and modifying the logP calculation methods in the logP Plugin. See the documentation for details.
  • Improving and modifying the logD calculation methods in the logPlugin See the documentation for details.

March 23rd, 2015, Calculator Plugins, 15.3.23

Bugfixes 

  • Bugfix for the Solubility Plugin: plugin froze in Marvin for compounds with hashed bond

March 16th, 2015, Calculator Plugins, 15.3.16

Bugfixes

  • Fixes for the pKa plugin

March 9th, 2015, Calculator Plugins, 15.3.9

Bugfixes

  • Fixes in the Generic Tautomer generation method in the Tautomer Plugin

February 16th, 2015, Calculator Plugins, 15.2.16

Bugfixes

  • Fixes in the Canonical Tautomer generation method in the Tautomer Plugin

February 9th, 2015, Calculator Plugins, 15.2.9

Bugfixes

  • Fixes for the Tautomer Plugins

February 2nd, 2015, Calculator Plugins, 15.2.2

Bugfixes

  • Functionality fixes for the Elemental Analysis Plugin
  • Fixes for cyano compounds in the pKa Plugin

January 19th, 2015, Calculator Plugins, 15.1.19

Bugfixes

  • Minor fixes for the pKa and the Tautomer Plugin

January 5th, 2015, Calculator Plugins, 15.1.5 

New features and improvements

  • Stiochiometry in chemical formulae is shown in subscripts. Subscripts are now correctly displayed in the Elemental Analysis Plugin.

December 15th, 2014, Calculator Plugins, 14.12.15

Bugfixes

  • msdistr bugfix
  • stereoisomer calculation bugfix
  • Solubility Predictor: result view fix

December 8th, 2014, Calculator Plugins, 14.12.08

New features and improvements

  • Solubility node in KNIME

Bugfixes

  • Canonical tautomer calculation bugfix

November 24th, 2014, Chemical Terms, 14.11.24

Bugfixes

  • Mass calculation from formula

November 17th, 2014: Calculator Plugins, 14.11.17

Bugfixes

  • Valence fix for S2-

November 3rd, 2014: Calculator Plugins, 14.11.03

New features and improvements

  • ADME predictors have been removed.

Bugfixes

  • cxcalc minor issues fix

October 20th, 2014: Calculator Plugins, 14.10.20

Bugfixes

  • logP/logD calculation improvement

October 13th, 2014: Calculator Plugins 14.10.13 

Bugfixes

  • Setting of the measurement unit of the Solubility Predictor (unit could not be set in MSketch, issue fixed) 

September 22nd, 2014: Calculator Plugins 14.9.22

New features and improvements

  • Chemical Terms stereoAnalysis() function has been improved. Documentation.

September 15th, 2014: Calculator Plugins 14.9.15

New features and improvements 

  • New Solubility Predictor API has been released. API doc.
  • Chemical Terms logS() function has been improved. Documentation.

August 18th, 2014: Calculator Plugins 14.8.18

New features and improvements

  • New calculation in Elemental Analyser Plugin: mass spectrum (Documentation).
  • 'Grouped dot disconnected formula' has been added to Elemental Analyser Plugin.

August 11st, 2014: Calculator Plugins 14.8.11

Bugfixes

  • Bugs reactant() and product() functions in Chemical Terms have been fixed.
  • 'Setting radius' option in Geometry Plugin has been removed.
     

Please visit this page for History of changes relating older versions of Calculator Plugins.


  • No labels