T73-2022: BIOVIA Pipeline Pilot 2023

Program

BIOVIA Pipeline Pilot

Operating System

All supported operating systems

Description

We are providing this Technical Note to inform you about the release of BIOVIA Pipeline Pilot 2023 which includes the following enhancements and fixed defects:

Enhancements

This release of BIOVIA Pipeline Pilot includes the following enhancements.

Administration


Description

Areas Affected

Risk Level

Jira Issue ID

There are now two options for the file upload restrictions in Administration portal Security > Security Configuration:

  • Default (standard) set of non-editable file type restrictions (blocks common dangerous executable files types), along with overrides specified in the Allow File Types list. The Allow File Types list is empty by default. The Allow File Types entry supports regular expressions as well as a space-separated list of file extensions.
  • Blocking all file types, except for an explicit allowed list in the Allow File Types list; this allows an administrator to define a very restricted set of allowed file extensions, and so should be used with care so as not to inhibit the use of specific applications.

Administration

Low

PPP-48317

The Credit Usage Report now uses a horizontal red line to represent the purchased credit number.  

Administration

Low

PPP-47406

The Pro User Collections and BIOVIA Applications sections in the Server Usage Report now exclude the Mobile collection.

Administration

Low

PPP-47207

Server Infrastructure


Description

Areas Affected

Risk Level

Jira Issue ID

Updated the Apache httpd server to version 2.4.54.

Server infrastructure

Medium

PPC-10743

The embedded Tomcat server has been updated to the latest security-fix version.

Server infrastructure

Low

PPC-10678

Updated OpenSSL to the latest 1.1.1 version.

Server infrastructure

Low

PPC-10765

The Java logging library reload4j is updated to the latest version 1.2.22

Server infrastructure

Low

PPP-48694

The version of Python used in the Python (on Server) component and the built-in Python environment has been updated to Python 3.9.9. Please see https://docs.python.org/3.9/ for more information on changes to Python. Versions of the packages in Python Essentials libraries have also been upgraded.

Server infrastructure

Low

PPC-10448

Pipeline Pilot 2023 no longer includes an installer for MongoDB version 3.2.

Server infrastructure

Low

PPP-48613

Two example protocols demonstrating the new remote execution features were added under Protocols/Examples/Integration/Remote Execution, called "Top-level Remote Execution Example" and "Subprotocol Remote Execution Example". The "Remote Execution" parameter group can be copied from these protocols and applied to other protocols to run them using remote execution.

Server infrastructure

Low

PPP-46479

You can now add the "Remote Execution" parameter group to a protocol and cause it to run on a remote HPC cluster. The protocol does not need to be pre-installed on the remote HPC cluster.

Server infrastructure

Low

PPP-48534

Professional Client


Description

Areas Affected

Risk Level

Jira Issue ID

Added Ctrl-K and Ctrl-Shift-K in the Pilotscript editor as shortcut keys for Block Comment and Block Uncomment respectively.

Pro Client

Low

PPP-47552

The layout of the scripting Replace dialog box has been modified to clarify the use of the option to make replacements only within selected text. It is now visually associated only with the Replace all button.

Pro Client

Low

PPP-47553

Updated the Pilotscript DebugBreak dialog to be resizable and scrollable.

Pro Client

Low

PPP-47643

Improved the behavior of Pro Client initialization when the remote servers are not operational or not compatible. In the past, the user would have one opportunity to change to a valid server, but if the secondary server was also not valid, the client would immediately exit. Now, the client only exits when the user cancels the change server dialog.

Pro Client

Low

PPP-48882

The toolbar icons on the Results panel of the Edit Protocol dialog now disable whenever their particular action (delete, move up, move down) is not available.

Pro Client

Low

PPP-47711

The Pipeline Pilot Professional Client is supported on Windows 11.

Pro Client

Medium

PPP-47651

Chromium Embedded Framework (CEF) has been updated to the latest available version.

Pro Client

Medium

PPP-48716

The Professional Client has been updated to support high resolution monitors. Fonts, dialogs, tool tips, window scaling, etc. are now dependent on the scaling of each monitor. Most dialogs and windows will scale based on their current monitor and will update when moved between monitors.

Pro Client

High

PPP-44129

Reporting


Description

Areas Affected

Risk Level

Jira Issue ID

A new Stylesheet "Pipeline Pilot 2023" has been introduced which uses the HighCharts JavaScript library to render charts in reports. This provides a more modern look and provides consistency with the Dashboard collection output. Existing reporting protocols will not be affected since they are configured with an older stylesheet. While a new protocol uses the 2023 stylesheet by default, you can revert to an earlier stylesheet for any preferred options or behavior. You can find the StyleSheet setting in the Implementation tab of the protocol.

Reporting

Low

PPP-48201

Generic Components


Description

Areas Affected

Risk Level

Jira Issue ID

PilotScript:Improved sorting features for PilotScript. Sort() and SortN() now support the following options: reverse sort, ignore case, sort as text with numbers, and sort as a specific type (text, numbers, date). Note that the NumberSort() function is deprecated, now that its functionality is covered by the enhanced Sort() function.

Generic Collections

Low

PPP-47548

The new prototype 'Prepare Data' component, offers a user-focused, interactive way to prepare and clean your data in the Pipeline Pilot Professional Client. Upon leaving the interactive mode, the cleaning and preparation steps are captured in the component, which can then be used in a protocol as a configured standalone component. Users are encouraged to provide feedback and examples to help steer the future development of this component. 

Generic Collections

Low

PPP-48505

Web Pages


Description

Areas Affected

Risk Level

Jira Issue ID

Links to BIOVA training information have been added to the Pipeline Pilot server home page and to the Welcome page in the Professional Client.

Web Pages

Low

PPP-48564

Some updates have been made to some Pipeline Pilot server web pages and web applications to adopt more standard Dassault Systèmes coloring, icons and fonts.

Web Pages

Medium

PPP-41871

Biology Collections


Description

Areas Affected

Risk Level

Jira Issue ID

Updated biology collections to work with Pipeline Pilot infrastructure changes.

PBIO: Infrastructure

Low

PBIO-6673

Updated the list of third-party tools shipped with the Sequence Analysis Collection.

PBIO: Example Protocols

Low

PBIO-6684

Chemistry Collection


Description

Areas Affected

Risk Level

Jira Issue ID

Allene-like stereo and atropisomeric stereo are now supported in ppchemapi's and PPChem SDK's SMILES reader and writer. The stereo is marked with @ or @@ on the central carbon of allene-like molecules and on the first atom in canonical order of the single bond of hindered rotation of atropisomers. The chirality center is marked with @ for P helicity and @@ for M helicity. "Parse Axial Stereo" parameter has been added to "SMILES Reader" and "Molecule from SMILES" components to specify whether to parse axial stereo in SMILES or not. "Include Axial Stereo" parameter has been added to "SMILES Writer" and "Molecule to SMILES" components to specify whether to output axial stereo or not.

PCHE: Chemical Perception

Low

PCHE-3515

Added PAINS Filter component to the Chemistry Collection. The new filter checks the input molecules for the presence of substructures included in the list of undesirable fragments in the publication "New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays". Jonathan B. Baell and Georgina A. Holloway. J. Med. Chem. 2010, 53, 7, 2719-2740. Added "Num_PAINS" as a calculable property in Pipeline Pilot. Added two methods in Chemistry SDK (Java, .NET and Python) MolPropCalc class to set the location of the PAINS query .sd file and calculate the number of PAINS query mapped in a molecule.

PCHE: Query Mapping

Low

PCHE-5696

Expanded the tautomeric atom donor perception criteria: 1. O S Se and Te atom can be a donor when their next attach atom is a SP2 tautomeric atom. 2. C atom can be a donor when it is attached to an aromatic C atom. This perception is included in the "Apply Perception Enhancements 2022" parameter of the Tautomer generation and identification components.

PCHE: Chemical Perception, PCHE: Enumeration

Low

PCHE-6587

New methods have been added to PPChem SDK to get atoms and bonds that satisfy a predicate. Java SDK APIs are public int[] getAtoms(Function predicate) and public int[] getBonds(Function predicate). Dotnet SDK APIs are public abstract int[] GetAtoms(Func predicate) and public abstract int[] GetBonds(Func predicate). Python SDK APIs are getAtomsPredicate(self, predicate) and getBondsPredicate(self, predicate).

PCHE: PPChemAPI

Low

PCHE-6857

Improved the 2D layout of molecules with Markush bonds and Haptic bonds.

PCHE: Chemistry Depiction, PCHE: Pipette

Low

PCHE-6862

Added table with AlogP atom classification types to the help text of the "AtomAbstraction" parameter in the "Molecular Fingerprints" component. 

PCHE: Property Calculators

Low

PCHE-7743

Added P and S atoms as a SP2 type tautomer atom when they have double bonds. Added tautomer score to PO and PS double bonds.

PCHE: Chemical Perception

Low

PCHE-7842

A new component, HELM to PNG, is provided as a prototype to allow server-side generation of Pipette Biosketcher monomer view images. 

PCHE: Biologics, PCHE: Chemistry Depiction

Low

PCHE-7896

Fixed PPChem 2D-Coords clean crash with Markush bond in a structure repeat unit. 


Low

PCHE-8043

PPChem Python SDK wheel packages are available for both Windows and Linux systems and can be used to install the PPChem Python SDK fast and effortlessly.

PCHE: Usability

Low

PCHE-8165

Added support for reagents in SMIRKS strings to the Pipeline Pilot "SMIRKS Reader" and "Reaction for SMIRKS" components and to the PPChem SDK.

PCHE: File Formats

Low

PCHE-8274

Improved the positioning of subscripts in atom labels to reduce the spacing between the subscript number and the atom type.

PCHE: Chemistry Depiction

Low

PCHE-8386

Added support for "No Structure" (empty molecules) to Pipette Sketcher.

PCHE: Pipette

Low

PCHE-8407

Pipette now supports data sgroups for atoms, bonds and repeat units. 

PCHE: Pipette

Low

PCHE-8408

Improved perception and depiction of RNA sense/antisense chains read from HELM strings. When possible, the complimentary bases in the two chains are properly aligned.

PCHE: Biologics

Low

PCHE-8410

Pipette Monomer Review now allows creation of Ribose derivatives with R4 groups.

PCHE: Pipette

Low

PCHE-8416

You can now specify axial stereochemistry in Pipette Sketcher.

PCHE: Chemical Perception

Low

PCHE-8417

Tautomer Perception and Score enhancements added in 2023

  • Expanded the atom tautomer donor classification:
    • O, S, Se, Te atom As Donor: extending the attach atom has double bond condition
    • C atom as Donor: allow attached C atom being aromatic.
  • Added P atom as tautomeric in structures like O=P-SH and HO-P=S. Making P an SP2 atom.
  • Added S atom tautomeric valence change between II and IV. For example: in O=S-H, S is a donor, while in -S-O-H: S is an acceptor.
  • Tautomer Score Changes for Canonical Tautomer
    • Modify Keto O atom score from 1.0 to 1.1
    • Add Thio-Keto type S, Se atom score 1.0
    • Add Tautomer Score for P=O bond (score = 2.0) and P=S bond (score = 1.0)
    • Add Score for S=O double bond = 1
  • Added a new parameter "Apply Perception Enhancement 2023" to the PPChem components (Generate Tautomer, Calculate tautomer Score). 
  • Added a setter method to the Generate Tautomer class in the Java, Python and .NET SDK. 
    • SetApplyPerceptionEnhancements2023(boolean applyEnhancements2023) method in .Net SDK  
    • setApplyPerceptionEnhancements2023(boolean applyEnhancements2023) method in Java and Python SDK.

Note: Set "applyEnhancements2023" to true to use the 2023 tautomer enhancements. Set "applyEnhancements2023" to false to keep the SDK behave the same as in 2022 release and before.

PCHE: Chemical Perception, PCHE: Enumeration, PCHE: PPChemAPI

Low

PCHE-8428

Both the PPChem SDK and the Java FixMol example protocol will only be installed in a Pipeline Pilot server if a user has a PPChem SDK license.

PCHE: Molecular API

Low

PCHE-8445

A function is added to MolIO class in PPChem API and PPChem SDK to get version of OpenEye's library. The Java function GetOpenEyeVersion, C# function getOpenEyeVersion, and python function getOpenEyeVersion take no arguments and return the OpenEye library version number as a string.

PCHE: Molecular API

Low

PCHE-8446

Added error values for the atomic weight and the exact mass (weight of the most common isotope) to the internal elements table in PP Chemistry. Added Molecular_Weight_Error and Molecular_Mass_Error as calculable properties in the Molecular Weight component.Added apis to the Java, .NET and Python PPChem SDK to calculate molecular weight and molecular mass errors.

PCHE: Molecular API

Low

PCHE-8453

A new API SetChemicalNameInputLanguage (DotNet), setChemicalNameInputLanguage (Java), setChemicalInputLanguage (python) has been added to MolIO class of PPChem SDK to set input language of chemical names.

PCHE: Molecular API

Low

PCHE-8464

Two new Output options, MDLQueryKeys960 and MDLQueryKeys166, are added to the MDL Key Fingerprints component. They are also available as calculable properties.

PCHE: Property Calculators

Low

PCHE-8475

Added a set of common ring systems consisting of two rings connected by a single bond to the data file used by the "Replace Ring Assemblies" component. Added an option to allow this type of ring systems as ring replacements to the "Ring Types" parameter in the component. This new option is unchecked by default.

PCHE: Enumeration

Low

PCHE-8476

Implemented a new component, "Enumerate Tautomers(InChI2 Transforms)" to generate tautomers using a set of transformations described in "Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2", Devendra K. Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, and Marc C. Nicklaus, J. Chem. Inf. Model. 2020, 60, 1253−1275. The new functionality is also available in the PPChem SDK.

PCHE: Chemical Perception, PCHE: Enumeration

Low

PCHE-8496

Added support for SMARTS CACTVS extensions to the SMARTS and SMIRKS readers, including:

  • e: Ring pi electron count of all ESSSR rings the atom is part of.
  • z: Number of heteroatoms connected to the atom.
  • a: Number of aromatic rings the atom is a member of.
  • \{n1-n2}, \{n1-}, \{-n2}: ranges of numeric values instead of a single value for some of the counters.
  • Fixed SMARTS reader to assign correct bond query features to single and double bonds that connect atoms that could be aromatic or aliphatic.

PCHE: Query Mapping

Low

PCHE-8497

Improved sketching and positioning of salt fragments in molecules and reactions in Pipette Sketcher. 

PCHE: Pipette

Low

PCHE-8501

The zlib library in PPChem is updated to the latest version (1.2.12) in which security vulnerabilities associated with previous versions are fixed.

PCHE: OpenEye

Low

PCHE-8502

Improved Pipette Biosketcher to allow entering a sequence in the form of a string with residue letters.

PCHE: Biologics, PCHE: Pipette

Low

PCHE-8520

Improved salt depiction in Pipette Sketcher. They are now stacked vertically to optimize use of space.

PCHE: Pipette

Low

PCHE-8542

Improved Pipette Biosketcher sequence view to show reaction components horizontally instead of vertically.

PCHE: Biologics

Low

PCHE-8543

Added support for pasting reaction RXN files with sequences represented by Full CTAB expanded residues in Pipette Sketcher 

PCHE: Pipette

Low

PCHE-8545

Added full CTAB molfile support to the Pipette Biosketcher when using SCSR monomers.

PCHE: Pipette

Low

PCHE-8546

Improved the Generate Scaffold Tree component to preserve stereochemistry at attachment points when R alpha atoms are added to track where substituents were removed from the parent molecule. 

PCHE: Chemical Perception, PCHE: Enumeration

Low

PCHE-8556

Fixed the conversion of HELM strings containing terminal CHEM monomers to SCSR to avoid perceiving the terminal CHEM monomers as starting a new peptide chain. Now they are included in the same peptide chain where they appear as a N-terminal or C-terminal residue. 

PCHE: Biologics

Low

PCHE-8565

Added a new parameter, Set SCSR Leaving Atom Coordinates With R Atom, to the HELM Monomer to SCSR Template component. When True, the component uses the HELM monomer R atom coordinates as the explicit leaving group atom coordinates. The default is False, where the leaving atom coordinates are generated automatically, the same as in earlier versions.

PCHE: Chemistry Depiction, PCHE: Hub Monomer Libraries

Low

PCHE-8576

The OpenEye MetaChem library is updated to version 1.6.0.

PCHE: OpenEye

Low

PCHE-8594

Updated the Search Library By Property protocols with new Search Entries by Names (PLP) and Search Entries by Names (HUB) components to enable optional parameters searching for HUB and PLP libraries. Added Search Results Output parameter to the Search Library By Property and Search Library By substructure protocols to write out the search results to an SD file.

PCHE: Hub Monomer Libraries

Low

PCHE-8598

Updated criteria for enclosing text fields within double quotes when writing in V3000 molfiles when any of these characters appear anywhere in the text:  space, quote, double-quote, equal sign, left parenthesis and right parenthesis. Harmonized behavior with BIOVIA Draw and Pipette Sketcher.

PCHE: File Formats

Low

PCHE-8647

Added three new parameters to Replace Ring Assemblies component.

  • Keep Exocyclic Double Bonds: When True, exocyclic double bonds present in the original ring assembly are always reattached to the new ring assembly. When set to False, exocyclic double bonds are not reattached, allowing the replacement of ring assemblies with exocyclic double bonds by ring assemblies that do not have them.
  • Allow Multiple Attachments to Same Ring Atom: When False, open positions in the new ring assembly can only be connected to one of the original attachments. When set to True, one or two attachments can be connected to the same ring atom, if it has enough open valences.
  • Keep Attachments to Same Ring Atom Together: When True, attachments that are connected to the same ring atom in the original molecule are kept together when they are reattached to a new ring assembly. When set to False, these fragments can be attached to different ring atoms in a new ring assembly.

PCHE: Enumeration

Low

PCHE-8674

Optimized the 2D oordinates of molecules with Markush bonds and Haptic bonds.

PCHE: Chemistry Depiction

Low

PCHE-7728

Updated Pipette Sketcher to version 3.7.3. Features and fixes included in this release:

  • Vertically stack salts in reactions when they are in the same component.
  • Show reactions in the Biosketcher sequence view horizontally.
  • Allow sequences to be freely typed in the Biosketcher, once a monomer is selected.
  • Support data sgroups for atoms, bonds and repeat units.
  • Fix editing the chemistry of a FullCTAB monomer.
  • Ensure the info dialog for a FullCTAB monomer shows a chemistry image. Ensure SCSR FullCTAB with a monomer attached to an abbreviation is shown correctly.
  • Ensure all R3-R3 connections are shown in the sequence view for reactions.
  • Improve the appearance of FullCTAB files from Draw when they do not contain a SEQID. Improve layout of some peptides connected by linkers.
  • Added new component to prototypes - "HELM to PNG" - that generates a Pipette monomer layout depiction of the HELM on the server.
  • Allow properties to be removed in the add step dialog.
  • Stack salts vertically when present.
  • Support identifying chiral centers with axial stereochemistry.
  • Fixed haptic bond creation in reactions.
  • Ensure SCSR for RNA with complimentary strands is always written correctly.

PCHE: Pipette

Low

PCHE-8719

Made changes in the PP Chemistry V3000 SD Reader and SD Writer to make sure that the Chiral flag in the M V30 COUNTS line is consistent with the stereo collections present in the molecule. The Chiral flag is set to one if the molecule has absolute chirality as indicated by the presence of only one stereo collection of type STEABS. In all other cases (AND Enantiomer, OR Enantiomer or Mixed stereo) the chiral flag is set to zero in V3000 mol files. Before these changes, V3000 mol files for molecules with Absolute stereo (as indicated by the STEABS collection) had the chiral flag in the M V30 COUNTS line set to zero. Note: the counters and chiral flag in the fourth line in the header of V3000 mol files (0 0 0 0 0 999 V3000) are always set to zero and ignored when reading the file.

PCHE: Chemical Perception, PCHE: File Formats

Medium

PCHE-8593

Take into account relative stereo groups (enhanced stereo) in the perception of meso symmetry. Molecules that would have been classified as meso are no longer perceived as meso if they have enhanced stereo. This change affects the Meso Chirality component and PPChem SDK meso APIs, as well as the chiral labels display in molecular depictions.  

PCHE: Chemical Perception

Medium

PCHE-8597

Take into account relative stereo groups (enhanced stereo) in the perception of meso symmetry. Molecules that would have been classified as meso are no longer perceived as meso if they have enhanced stereo. This change has implications for Exact and Flexmatch searches that take into account stereo, as molecules with enhanced stereo that were perceived as meso before are now considered chiral and might not match similar molecules with different stereo.

PCHE: Chemical Perception

Medium

PCHE-8619

Documents and Text Collection


Description

Areas Affected

Risk Level

Jira Issue ID

Added a new component parameter to the PDF Reader component, Output Format, with default Text only (old behavior) and new option Text with layout. Text with layout generates text with spaces and newlines added to approximate the spatial layout of the text in the PDF.

TXT: Readers

Low

TXT-1065

MEDLINE XML reader documentation updated to state that it handles both old MEDLINE and newer PUBMED format.

TXT: Readers

Low

TXT-1066

Imaging Collection


Description

Areas Affected

Risk Level

Jira Issue ID

Deprecated the "Python Imaging Script" component that uses Python 2.7. It will be removed in a future release.

IMG: Components

Low

IMG-2911

Added new prototype component "Optimize Component Parameters" for tuning hyperparameters.

IMG: Components

Low

IMG-2962

Updated Pipeline Pilot Imaging collection to work with Pipeline Pilot infrastructure changes.

IMG: Readers/Writers, IMG: Example Protocols, IMG: Components

Low

IMG-3006

Deprecated support for storing images from the Pipeline Pilot Imaging collection in MongoDB. This functionality will be removed in a future release.

IMG: Readers/Writers

Low

IMG-3025

Improved architecture of the Pipeline Pilot Imaging deep learning components.

IMG: Readers/Writers, IMG: Infrastructure, IMG: Learners, IMG: Components

Low

IMG-2938

Materials Studio Collection


Description

Areas Affected

Risk Level

Jira Issue ID

Pipeline Pilot Materials Studio Collection now includes components and protocols that help in generating Mesostructures using Martini 3 coarse grain model. The dedicated components and protocols also provide customised MS Martini 3 forcefield specialized in defining valance and non-bonded interactions in Mesostructure to be directly used in Mesocite simulations.

MSC: Documentation, MSC: Examples, MSC: Installation, MSC: Polymer Properties

Low

MSC-6065

A new Edit Sets component allows you to create and manipulate sets.

MSC: Application

Low

MSC-6118

You can use the new protocol, CCT Diagram (PhaseField), to calculate continuous cooling transformation (CCT) diagrams. The CCT data can be used to predict the critical cooling rate for the alloy. The protocol can use CALPHAD thermodynamic database and can make use of ThermoCalc or OpenCalphad package.

MSC: Phase Diagrams

Low

MSC-6123

The TTT Diagram (PhaseField) protocol now fits and returns the Johnson-Mehl-Avrami (JMA) coefficients for each simulation temperature. The JMA model describes how solids transform from one phase to another at a constant temperature.

MSC: Phase Diagrams

Low

MSC-6128

Previously deprecated protocols for cluster expansion based on the ICVM package are no longer included in the installation.

MSC: Phase Diagrams

Low

MSC-6138

A new protocol allows you to calculate core-level XPS spectra and absolute electron binding energies.

MSC: Application

Low

MSC-6197

Solvation Chemistry Collection

Description

Areas Affected

Risk Level

Jira Issue ID

Enhanced usability of the COSMOtherm mixture core component. As an alternative to text-based \$PHASE input of the phase definitions in"Property Options", you can now use a parameter setting for the phases. The phase input keywords are set automatically in this case, further simplifying the input of COSMOtherm phase screening jobs.

SOLCHEMC: COSMOtherm

Low

SOLCHEMC-169

Added COSMOperm example protocols that demonstrate the use of protonation states and compound lists.

SOLCHEMC: COSMOplex

Low

SOLCHEMC-173

Added a protocol to support Morphology Solvent Screening that computes the crystal surface activity coefficients of a given set of crystal surfaces and a set of solvents with COSMOtherm. 

SOLCHEMC: COSMOtherm

Low

SOLCHEMC-181

Added two protocols to support Morphology Solvent Screening that compute the morphology of a given crystal structure, and the periodic crystal surface COSMO files applying the Growth Morphology, and DMol3 protocols from the Pipeline Pilot Materials Studio Collection. 

SOLCHEMC: COSMOtherm

Low

SOLCHEMC-182

Added a protocol to support Morphology Solvent Screening that analyzes the crystal surface activity coefficients for a given set solvents using the Hierarchical Clustering method. 

SOLCHEMC: COSMOtherm

Low

SOLCHEMC-183

Fixed Defects

This release of BIOVIA Pipeline Pilot includes the following fixed defects.

Administration


Severity

Description

Areas Affected

Risk

Defect

Minor

Updated the configutil usage help text to use uppercase for the gridtype options, since only uppercase values are actually allowed.

Administration

Low

PPC-10209

Minor

Fixed a bug preventing the generation of server usage reports from a remote Pipeline Pilot server running on a Linux machine.

Administration

Low

PPC-10487

Minor

Fixed an issue where the Admin Portal Setup/Server Configuration and Security/Security Configuration pages would not notify the administrator when settings that require a restart of the Apache and Tomcat PLP services are changed.

Administration

Low

PPP-47452

Minor

When installing a third-party package using pkgutil, the conversion of any pdf help document to html would fail with an error message due to trying to use an incorrect pdfbox library type.

Packaging

Low

PPP-47520

Minor

The scigridsetup script, which is a script used for setting up nodes for grid integration, no longer will throw an error due to an incorrect path if the answer to "Install the boot script?" is Yes.

Installation

Low

PPP-47603

Minor

Fixed an issue where attempting to log into the server as scitegicadmin before the admin password was properly set would result in an entry into the log files of the form "Invalid User Storage".

Administration

Low

PPP-47985

Minor

Fixed an issue where removing all users from the Admin Portal Security/Users page when the server is configured for external authentication would result in valid external users failing to log in.

Administration

Low

PPP-47986

Server Infrastructure


Severity

Description

Areas Affected

Risk

Defect

Minor

Parallel subprotocols now work correctly for SAML Web SSO based sessions when connecting to server "localhost" (the same Pipeline Pilot server where the host protocol is executing). However, when the server specified in the subprotocol is a remote Pipeline Pilot server, SAML Web SSO based sessions cannot be delegated.

Server Infrastructure

Low

PPC-10499

Professional Client


Severity

Description

Areas Affected

Risk

Defect

Minor

Eliminated the flicker for the tooltips that appear for the Professional Client status bar icons.

Pro Client

Low

PPP-32878

Minor

Fixed a long standing issue when using the Pilotscript DebugBreak(message) function, the message specified in the function would not appear with the Professional Client's resume dialog.

Pro Client

Low

PPP-45695

Minor

Fixed an issue in the Professional Client where the protocol errors dialog was incorrectly positioned when displayed on a secondary monitor.

Pro Client

Low

PPP-47653

Minor

Fixed an issue in the Professional Client where the help text at the bottom of the Server File Browser would not move when the dialog was resized resulting in the text possibly overlapping other controls within the dialog.

Pro Client

Low

PPP-47656

Minor

Fixed an issue where cancelling a client update when connecting to an incompatible server, then connecting to a new valid PLP server would result in an "Invalid Session. Probably Not Logged In." error during Pro Client initialization.

Pro Client

Low

PPP-47669

Minor

Fixed a problem with the synchronization of the Next and Previous buttons within the Promote tab of the protocol/subprotocol editor dialog.

Pro Client

Low

PPP-47678

Minor

Update the Create Protocol Link dialog so that controls are correctly disabled when they are not applicable.

Pro Client

Low

PPP-47731

Minor

Fixed an issue evident following a hot fix update to the Pipeline Pilot server. In some cases, in the Professional Client version dialog, the server version would still show the non-hotfix version of the server.

Pro Client

Low

PPP-47996

Minor

Fixed an issue where using replace all in the Professional Client script editors could cause the client to crash if the replacement text also contains the original search text.

Pro Client

Low

PPP-48287

Minor

Fixed an issue where an error would occur when applying changes from a dialog while any component's display name is currently being edited.

Pro Client

Low

PPP-48414

Minor

Fixed an issue where the prompt text in the Rename dialog when importing an existing component or protocol item was not fully displayed.

Pro Client

Low

PPP-48556

Minor

Fixed an issue where opening a script editor from within a secondary dialog such as the Protocol Link dialog would occasionally result in the client crashing.

Pro Client

Low

PPP-48599

Minor

Fixed an issue in script editors where multiple replacements within selected text could miscalculate which text was to be replaced, when the length of the replacement text was different from the replaced text.

Pro Client

Low

PPP-48610

Minor

The port filter in the Auto Watch panel has been updated, resulting in some small visual changes.

Pro Client

Low

PPP-48622

Minor

Fixed an issue where the Data Record Tree Viewer and Global Data Tree Viewer components would not preserve their position when last shown on a second monitor located to the left or above the primary monitor.

Pro Client

Low

PPP-48627

Minor

Fixed an issue where the Protocol and Component Explorer tabs would unnecessarily refresh when an import operation failed or was cancelled.

Pro Client

Low

PPP-48919

Trivial

Fixed an issue in the Professional Client that first appeared in version 2021 where moving a sticky note and saving the protocol or subprotocol would not preserve the new position of the note, unless also changing the text content, color, or gradient setting of the note.

Pro Client

Low

PPP-47672

Reporting


Severity

Description

Areas Affected

Risk

Defect

Minor

Fixed a bug in the Searchable List Box Reporting component when initialized with multiple items selected, but the first data record was not one of the selected items.

Reporting

Low

PPP-26985

Minor

Fixed an issue with running the HTML5 Elements PDF Viewer and PDF to Text components on RHEL 8 by upgrading the deployed PhantomJS library.

Reporting

Low

PPP-47312

Minor

The deployed Highcharts library is updated to version 10.2.1

Reporting

Low

PPP-48685

Minor

An encoding bug is fixed to support the inclusion in reports of SVG images containing Unicode text.

Reporting

Low

PPP-49133

Minor

Fixed a bug in the Reporting collection's File Chooser component where a successful file upload would result in an ambiguous message implying both failure and success. (Fixed in Pipeline Pilot 2022 SP1)

Reporting

Low

PPP-49179

Trivial

Fixed an issue with the XY Chart component with multiple data series. Property names for the X axis are now case-insensitive to avoid the use of multiple labels differing only by case.

Reporting

Low

PPP-27419

Generic Components

Severity

Description

Areas Affected

Risk

Defect

Minor

JDBC data sources: Fixed an issue where a string literal that looked like an oracle comment marker led to false parameter number results.

Generic Collections

Low

PPC-10271

Minor

Fixed a bug in the Properties to Leaf Nodes component. When Move MetaData to Properties was enabled, the non-metadata properties were erroneously cleared.

Generic Collections

Low

PPP-36472

Minor

Fixed an issue where the Excel Viewer component fails to open the spreadsheet correctly when the PLP server is set for Restricted job directory web access.

Generic Collections

Low

PPP-47384

Minor

Fixed an issue for Impala data sources where the SQL Builder dialog displayed tables in the form .

, not .
, and showing only one instance if tables with the same name existed in several databases.

Generic Collections

Low

PPP-47451

Minor

JSON Writer component: Mime type appropriately set when uploading to S3.

Generic Collections

Low

PPP-48253

Trivial

International characters are now better supported in Jupyter Notebook.

Generic Collections

Low

PPP-47164

Trivial

Fixed a broken link in the Perl Component API reference page.

Documentation

Low

PPP-47761

PilotScript


Severity

Description

Areas Affected

Risk

Defect

Minor

Fixed a specific crash bug with the LIKE conditional operator where the compared value is a single % character.

PilotScript

Low

PPP-41664

Web Port

Severity

Description

Areas Affected

Risk

Defect

Major

Fixed an issue when running Web Port when Pipeline Pilot is configured to use BIOVIA Foundation authentication. In some cases, jobs run in Web Port were not displayed in the job history.

Web Port

Medium

PPP-47736

Analytics and Machine Learning


Severity

Description

Defect

Minor

The R Robust Dose Response Fit component can become stuck in an infinite loop in cases when no or poor initial coefficient estimates are provided for the Initial Coefficients Property parameter. In such situations, use the Robust IRLS option of the Least Squares Curve Fit to perform a robust fit of dose-response data.

PSM-2369

Biology Collections


Severity

Description

Areas Affected

Risk

Defect

Major

Removed Variant Calling for Region (GATK), Joint Variant Calling for Region (GATK), Recalibrate Base Quality Score (GATK), Recalibrate Variant Quality Score (GATK), Run GATK Tool, and the GATK Best Practice examples.

PBIO: Analysis

Medium

PBIO-6715

Minor

Added a new parameter, "IMGT Version", to the "Annotate Antibody Domains" component to provide variations of IMGT antibody numbering.

PBIO: Annotators

Low

PBIO-6562

Minor

Improved help text of the "Add Numbering Property" parameter on "Annotate Antibody Domains".

PBIO: Annotators

Low

PBIO-6604

Minor

Corrected a typo in the Bioutilities package.conf file.

PBIO: Infrastructure

Low

PBIO-6674

Minor

Updated biology collections to work with Pipeline Pilot infrastructure changes.

PBIO: Analysis

Low

PBIO-6708

Minor

Updated GATK to version 4.2.4.1.

PBIO: Analysis

Low

PBIO-6711

Chemistry Collection


Severity

Description

Areas Affected

Risk

Defect

Critical

Fixed Perceive Sequence From Structure to avoid running into infinite loops for unusual use cases, such as trying to perceive the sequence for small molecules with no known residues.

PCHE: Biologics, PCHE: Chemical Perception

Low

PCHE-8658

Critical

Fixed Perceive Sequence From Structure to avoid running into infinite loops for unusual use cases, such as trying to perceive the sequence for small molecules with no known residues.

PCHE: Biologics, PCHE: Chemical Perception

Low

PCHE-8659

Major

Removed eMolecules from the list of public websites used to convert names to structures in the "Molecule from Name" component. The site cannot be access for this purpose without a valid account. The component now contains only DiscoveryGate, NCI/CADD, ChemSpider and PubChem as available sites to select.

PCHE: Chemistry Content

Low

PCHE-8375

Major

Fixed a problem calculating coordinates for expanded granular RNA residues in Clean SCSR Sequence. Added options to Expand SCSR Sequence to clean the sequence after the expansion.

PCHE: Biologics, PCHE: Chemistry Depiction

Low

PCHE-8443

Major

Perceive Sequence from Structure. Fixed the logic to identify LGRP SUP groups to make it more general and cover more use cases. The code was missing cases of Oxygen atoms attached to AA sidechains other than the natural residues D and E.

PCHE: Biologics, PCHE: Chemical Perception

Low

PCHE-8472

Major

Fixed the inconsistency by correcting initialization in the code. (The observed inconsistency is because the first molecule has an atropisomer which caused the 2nd molecule to crash)

PCHE: Chemical Perception

Low

PCHE-8485

Major

GetChemicalName of MolIO class in PPChemSDK returns empty chemical names for molecules with 1000 or more heavy atoms. This limit of number of heavy atoms is added to avoid rare crashes of the Java method on Linux systems for large molecules. 

PCHE: Molecular API

Low

PCHE-8551

Major

Fixed an issue where exact structure matching in Pipeline Pilot or Direct, in certain cases, matched a structure that specifies a mixture of stereoisomers with a query that specifies a single stereoisomer. These cases involve meso or pseudochiral structures such as 1,4-cyclohexanes.

PCHE: Chemical Perception, PCHE: Query Mapping

Low

PCHE-8552

Major

Added a new parameter to the Generate Scaffold Tree component to control whether fused aromatic rings should be split into smaller rings.

PCHE: Enumeration

Low

PCHE-8555

Major

PPChem SDK Python API references in Pipeline Pilot server are working now.

PCHE: Documentation

Low

PCHE-8570

Major

A problem perceiving aromaticity of six-member rings containing atoms such as sulfur or phosphorus with alternating single and double bonds has been corrected. In previous releases, the perceived aromaticity could depend on the positioning of the double bonds. Now, the aromaticity is perceived identically, regardless of their positions. A previous fix in the 2019 release has a partial fix for the same issue.

PCHE: Chemical Perception

Low

PCHE-8589

Major

Improved the way COUNTS lines are written for reactions in V3000 RXN and RD format. Long lines with NAME and/or COMMENTS that need continuation lines are formatted to make sure they do not exceed 80 characters, with the continuation symbol always in the 80th position in the line. 

PCHE: File Formats

Low

PCHE-8590

Major

Made changes in the PP Chemistry V3000 SD Reader and SD Writer to make sure that the Chiral flag in the M V30 COUNTS line is consistent with the stereo collections present in the molecule. The Chiral flag is set to one if the molecule has absolute chirality as indicated by the presence of only one stereo collection of type STEABS. In all other cases (AND Enantiomer, OR Enantiomer or Mixed stereo) the chiral flag is set to zero in V3000 mol files. This change addresses inconsistencies in the treatment of stereo information by some PP Chemistry manipulator components.

PCHE: Chemical Perception, PCHE: File Formats

Low

PCHE-8617

Documents and Text Collection


Severity

Description

Areas Affected

Risk

Defect

Major

Fixed an issue where all searches with "Search US Patents" were failing since USPTO no longer supports PATFT search. Now switched to use switch to Patent Public Search.

TXT: Search Online

Low

TXT-1071

Minor

Fixed an issue with the Download NIH Grants example protocol.

TXT: Tutorials

Low

TXT-1072

Minor

The new Patent Public Search does not support a deep linking capability to individual patents. Created a new Web Service "viewpatent" protocol to display the patent.

TXT: Search Online

Low

TXT-1073

Imaging Collection


Severity

Description

Areas Affected

Risk

Defect

Minor

Learn CNN Image Classifier now handles parameters with whitespaces.

IMG: Learners, IMG: Components

Low

IMG-2872

Minor

Improved augmentation and randomization in Learn CNN Image Classifier.

IMG: Learners

Low

IMG-2939

Minor

Improved the handling of large TensorFlow data records in Learn CNN Image Classifier.

IMG: Learners

Low

IMG-2941

Minor

Improved performance of Learn CNN Image Classifier by reducing the size of the shuffle buffer.

IMG: Learners

Low

IMG-2942

Materials Studio Collection


Severity

Description

Areas Affected

Risk

Defect

Major

The study table validation stage in the Reaction Pathway Display protocol no longer produces inappropriate error messages.

MSC: Application

Low

MSC-6355

Minor

Corrected capitalization for minimum and maximum composition settings phases in the phase field input file. The input settings had the wrong capitalization and were not recognized by the file reader; phase field protocols used default values for these parameters instead.

MSC: Phase Diagrams

Low

MSC-6158

Minor

VAMP component solvation parameter options have been reviewed and updated so that they are consistent and applicable.

MSC: Application

Low

MSC-6195

Minor

The Synthia components in the Chemistry and Polymer Properties collection now test the correct license key.

MSC: Polymer Properties

Medium

MSC-6222

Minor

In the TTT Diagram (PhaseField) protocol the Interface Energy column in the temperature specific study table, incorrectly reported zeros for all time steps. It now reports the correct energy value.

MSC: Phase Diagrams

Low

MSC-6249

Minor

The Mass and Charge Transport Protocol now throws an error on an incorrect input document.

MSC: Application

Low

MSC-6293

Minor

Clarified the "Minimum Energy Path" tutorial in DFTB+ and DMol3.

MSC: Documentation

Low

MSC-6358

Minor

Corrected unit for nucleation density parameter in PhaseField protocols from cm{^}-3{^} to mm{^}-3{^}.

MSC: Phase Diagrams

Low

MSC-6415

Trivial

Improved error message returned by VAMP in MSC.

MSC: Application

Low

MSC-6049

Trivial

The capitalization of the "If Available" option for the "Use GPU" help text is now consistent with the value for the parameter itself.

MSC: Application

Low

MSC-6088

Trivial

The Random Alloy Properties (Quasirandom Structures) protocol no longer submits the Run DFT component to the queue even if the DFT Task is None. Now, when DFT is not used, the post-processing is part of the main protocol.

MSC: Phase Diagrams

Low

MSC-6093

Solvation Chemistry Collection

Severity

Description

Areas Affected

Risk

Defect

Minor

Fixed an issue where the Pure COSMOtherm Property component of COSMOtherm as used in the Pure COSMOtherm Properties Example protocol did not recognize inert compounds such as water, and computed a finite Flash Point temperature. Water and other inert compounds are now recognized, and the Flash Point temperature is given as "NA" on output.

SOLCHEMC: COSMOtherm

Low

SOLCHEMC-175

Resolution

BIOVIA Pipeline Pilot 2023 was released in December 2022 and is available for download at https://software.3ds.com under BIOVIA products and can be found under:

Product line: Lab, Scientific and Content Solutions

Release: BIOVIA 2023

Level: BIOVIA 2023 Golden

Fixes for this level: -

How to contact BIOVIA Support

If you have any questions, please contact BIOVIA Support