3rd July 2017, Calculator Plugins, 17.14.0

New features and improvements

• The Isoelectric Point Plugin is improved so that it handles quaternary amine salts as a microspecies carrying +1 charge (instead of neutral)

Bugfixes

• Major tautomer calculation at pH 7.4 throws exception for specific molecules

• pK_a calculation in cxcalc throws exception for a specific molecule

3rd July 2017, Chemical Terms, 17.14.0

New features and improvements

• maximalprojectionsize and minimalprojectionsize functions are introduces in Chemical Terms

30th May 2017, Calculator Plugins, 17.10.0

Bugfixes

• Tautomer pair has slightly different generic tautomers

• Predicted pK_a value of sorbic acid is off in the new Chemicalize (requires fine-tuning)

3rd May 2017, Calculator Plugins, 17.7.0

Bugfixes

• pK_a values of the N1 atom of adenosine predicted with the new version of Chemicalize were quite off compared to the experimental results

New features and improvements

• Only practically justified isoelectric points (when the input molecule has a certain pK_a and charge distribution threshold) will be printed on the output of the Isoelectric Point Plugin

10th April 2017, Calculator Plugins, 17.04.10.

Bugfixes

• Molecules stored in SD and CXSMILES/CXSMARTS format have different generic tautomer forms

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 pseudo labels 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_a values 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_a 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

• 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

August 3rd, 2015, Calculator Plugins, 15.8.3

July 20th, 2015, Calculator Plugins, 15.7.20

July 13th, 2015, Calculator Plugins, 15.7.13

June 29th, 2015, Calculator Plugins, 15.6.29

June 8th, 2015, Calculator Plugins, 15.6.8

June 1st, 2015, Calculator Plugins, 15.6.1

May 18th, 2015, Calculator Plugins, 15.5.18

April 27th, 2015, Calculator Plugins, 15.4.27

April 13th, 2015, Calculator Plugins, 15.4.13

March 23rd, 2015, Calculator Plugins, 15.3.23

March 16th, 2015, Calculator Plugins, 15.3.16

March 9th, 2015, Calculator Plugins, 15.3.9

February 16th, 2015, Calculator Plugins, 15.2.16

February 9th, 2015, Calculator Plugins, 15.2.9

February 2nd, 2015, Calculator Plugins, 15.2.2

January 19th, 2015, Calculator Plugins, 15.1.19

January 5th, 2015, Calculator Plugins, 15.1.5

December 15th, 2014, Calculator Plugins, 14.12.15

December 8th, 2014, Calculator Plugins, 14.12.08

November 24th, 2014, Chemical Terms, 14.11.24

November 17th, 2014: Calculator Plugins, 14.11.17

November 3rd, 2014: Calculator Plugins, 14.11.03

October 20th, 2014: Calculator Plugins, 14.10.20

October 13th, 2014: Calculator Plugins 14.10.13

September 22nd, 2014: Calculator Plugins 14.9.22

September 15th, 2014: Calculator Plugins 14.9.15

August 18th, 2014: Calculator Plugins 14.8.18

August 11st, 2014: Calculator Plugins 14.8.11