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May 19 2021

T54-2021 Notification regarding BIOVIA Direct 2021 SP1

BIOVIA Direct

Program

BIOVIA Direct

Operating System

Red Hat Enterprise Linux 8.1+

Red Hat Enterprise Linux 7.5+

Oracle Linux 8.1+

Oracle Linux 7.5+

Microsoft Windows Server 2019

Microsoft Windows Server 2016

Description

We are providing this Technical Note to inform you about the release of BIOVIA Direct 2021 SP1 that includes the following enhancements and fixed defects.

Enhancements

This release of BIOVIA Direct includes the following enhancements.

PCHE-8100 — Improved the conversions between HELM and SCSR sequence representations. The improvements include:

  • Support for N-terminal and C-terminal SCSR templates in peptide sequences, similar to the terminal PEPTIDE monomers in HELM. This eliminate the need to include inline SMILES to represent the terminal residues in the HELM strings when converting back from SCSR, resulting in a cleaner conversion.
  • Improved handling of LINKER SCSR templates and conversion to CHEM monomers in HELM.
  • Depiction changes needed to handle terminal residues in peptide sequences.
  • Support capping groups in HELM monomers having more than a single atom.
  • Improve orientation of some of the HELM monomers and SCSR templates in the global configuration files in order to obtain better depictions in expanded state.
  • Added more examples of C-terminal monomers and templates to the default global configuration files.
  • Added example protocols to illustrate how to process and optimize the orientation of HELM monomers and SCSR templates and add them to global configuration files. The two example protocols are "Processing Custom Residues to Create Configuration Files" and "Align HELM Monomers From a SD File".

Fixed Defects

This release of BIOVIA Direct includes the following fixed defects.

DIR-4142 — Direct now creates valid molfiles and rxnfiles for binary CTABs with zero-order bonds, Markush bonds, and haptic (pi) bonds created in previous versions of Direct. The following operators and functions were impacted by this bug:

chime, molchime, mdlaux.molchime

chime_string

chime_string_seq

molfile, mdlaux.molfile

molfile_string

molfile_string_seq

rxnfile

rxnchime

rxnmol

rxnstringsegment

PCHE-8220 — Fixed an issue of deserializing molecules serialized by previous versions of PPChem. The issue caused incorrect reading of zero-order bonds, Markush bonds, and haptic (pi) bonds from binary representations of molecules stored in cache or Pipeline Pilot Chemistry format and created by previous releases of PPChem.

Resolution

BIOVIA Direct 2021 SP1 was released in May 2021 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: 2021

Level: BIOVIA 2021 Golden

How to contact BIOVIA Support

If you have any questions, please contact BIOVIA Support.