T175-2023 Notification regarding BIOVIA Pipeline Pilot Chemistry Collection 2022 SP1

Description

Areas Affected

Risk Level

 User Story

Added seven optional parameters to the BIOVIA SCSR Template and HELM Monomer definition.

The following new SCSR Template optional keywords are included in the SCSR Template line of the .mol file:

1. FULLNAME
2. CATEGORY
3. UNIQUEID
4. COMMENT
5. CASNUMBER
6. COLLABORATOR
7. PROTECTION

The following corresponding SCSR template parameters are in the centralized library:

1. TemplateFullName
2. TemplateCategory
3. TemplateUniqueID
4. TemplateComment
5. TemplateCasNumber
6. TemplateCollaborator
7. TemplateProtection

Corresponding HELM Monomer properties in SD file as property and in centralized library:

1. MonomerFullName (can be the same as Name property if it exists in file)
2. MonomerCategory
3. MonomerUniqueID
4. MonomerComment
5. MonomerCasNumber
6. MonomerCollaborator
7. MonomerProtection

The value of these optional parameters is string type. If the value of a parameter is empty, the keyword/value pair will not be written into the SCSR template .mol file.

Global Configuration files are modified with these additional parameters, while the coordinates of the SCSR Template and HELM Monomers are not changed.

All Pipeline Pilot Components, Protocols, and Web Port applications are modified to work with these additional properties to create, modify, search, and create configuration files from the PLP- and HUB-based Centralized library.

In this release, the SCSR sequence .mol file with local template will not have these optional parameters for backward compatability.

Biologics, Centralized Monomer Libraries

Low

PCHE-8414

Pipette Sketcher is updated to version 3.6.3. This version has enhancements to the Pipette Biosketcher, including support for new fields in HELM monomers and SCSR templates (Category, Unique Id, Comment, CAS Number, Collaborator, and Protection.)

Pipette

Low

PCHE-8505

Updated the Desktop Connector Client. The Hostprocess (Legacy) mode in Chemistry Sketcher is removed, and the default mode is now Messaging Service.

Sketchers

Medium

PCHE-8572

Chemistry Sketcher is updated to support ChemDraw version 21.

Sketchers

Low

PCHE-8577

Major

Depictions for reactions that include SCSR sequences now include reactant and product labels (defined by SMMX:RXNMOLLABEL DAT Sgroups).

Chemistry Depiction

Low

PCHE-8559

Minor

Fixed an issue that resulted in extra pairs of brackets being depicted for some molecules with polymer Sgroups.

Chemistry Depiction

Low

PCHE-8564