Description

Areas Affected

Risk Level

Jira Issue ID

Added support for Microsoft Edge Chromium based WebView2 control used by Insight For Excel. This replaces IE-11 based WebBrowser component.

PCHE: Sketchers

Low

PCHE-8752

Qt Windows libraries are upgraded to version 5.15.10.

PCHE: Chemistry Depiction

Low

PCHE-8755

Severity

Description

Areas Affected

Risk

Defect

Critical

The CalcPciture.calcPicture method of Java PPChem SDK no longer crashes when generating PNG images in multiple threading mode in Linux.

PCHE: Chemistry Depiction

Low

PCHE-8633

Major

Fixed parsing of SMARTS queries that contain two atoms that can be aromatic or aliphatic and are connected by a '~' (any) bond, for example [A,a]~[A,a].

PCHE: Chemical Perception, PCHE: File Formats

Low

PCHE-8721

Major

Enabled the launch of Pipette from Pipeline Pilot client to draw molecule as input for the following components.

·         Align Molecule using Substructure

·         Exact Structure Filter

·         Exact Structure Map

·         Substructure Count

·         Substructure Filter

·         Substructure Map

PCHE: Sketchers

Low

PCHE-8754

Major

Made several enhancements for chemical perception and enumeration:

·         Replaced the SMIRKS definition of the InChI2 transforms by individual rxn files for each rule.

·         Set default value for Maximum Number of Tautomers in Enumerate Tautomers (InChI2 Transforms) component to 1000.

·         Added new parameter to Enumerate Tautomers (InChI2 Transforms), MaxNum Successive Transforms Per Molecule, Maximum number of successive tautomer transformations that can be applied to each input molecule. Leave empty to allow an unlimited number of transformations. The default value is set to 3.

·         Added new parameters to the PPChem SDK API to generate tautomers GenerateInchi2Tautomers(Molecule mol, int maxNumTautomers, int maxSuccessiveTransforms, bool doPT, bool doRC, bool doVT). Note that the new argument requires 2023 PPChem SDK code that uses this API to be updated.

·         Fixed handling of Maximum Number of Tautomers to make sure the enumeration stops when the maximum is reached.

·         Modified Get InChI2 Tautomers from SMILES to work with both All Tautomers and Canonical Tautomer options.

PCHE: Chemical Perception, PCHE: Enumeration

Low

PCHE-8756