Calculator Plugins History of Changes

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:

    images/download/thumbnails/44663482/tautomers.jpg

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 pKa Plugin: 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 logD Plugin 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.