6th March 2017, Calculator Plugins, 17.03.06

New features and improvements

Re-placing the Resonance Plugin under the Isomers plugin group

27th February 2017, Calculator Plugins, 17.02.27

Bugfixes

Incorrect pK_a 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. pK_a, 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

Incorrect results with stereoisomer generation for some molecule
Some modifications in the StereoisomerSettings API

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

Incorrect logP atomic increments are calculated by the getAtomlogPIncrement() function for some molecule

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

Carbanions appear in the major microspecies form at pH 7.4 with some molecules in the Major Microspecies Plugin

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

Groups written in alias are recognized in Elemental Analysis calculations

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

Incorrectly calculated pK_avalues for the molecule with CAS number 1224844-38-5.

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 pK_aPlugin: 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

Bugfix for the pK_a calculation: improving calculated values in relation to the logD training. See the forum link for details.
Bugfixes for the Tautomer Plugin: bugs in the dominant tautomer distribution calculation in cxcalc. See the forum link for details.
Bugfix for the steric hindrance calculation in Metabolizer: slow-down of generation of 3D conformers for molecules with fused rings fixed. See the forum link for details.

September 14th, 2015, Calculator Plugins, 15.9.14

Bugfixes

Bugfix for the MCS-based Alignment method in the Alignment Plugin. See the forum link for details.

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 pK_a Plugin

January 19th, 2015, Calculator Plugins, 15.1.19

Bugfixes

Minor fixes for the pK_a 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 S^2-

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.