2020.2.1 Release

Highlights

  • MaaS (Molecules as a Service) is now available in Orion.

  • Orion now supports single sign-on.

  • SPRUCE generated DU (Design Units) can now be viewed in the 3D viewer.

  • An extensive Select menu in the 3D Viewer allows creation and manipulation of complex atom selections.

  • Filtering by text fields in the databar now supports wildcards.

  • The 3D Viewer primary molecule list can now be split into two separate lists of molecules.

  • A new widget to run Floes from the Analyze page is now available.

  • A major release of Orion Platform Python packages is now available.

  • General performance improvements:

    • Job start-up and tear-down time.

    • Parallel-to-parallel communication between cubes.

  • Many improvements to included Floes:

    • New Large Scale Floes package, the new home of GigaDocking and molecule preparation Floes.

      • ‘GigaDocking’ and ‘Scientific Floes’ packages are deprecated.

    • Loop Modeling in Classic Spruce floes.

    • New generative methods for sprouting, trimming and reagent joining.

    • Improved ligand-centric analysis in MD Floes.

    • Several new QM Floes for fragmentation, torsion scanning, tautomers, and vacuum entropy.

General

New Features

  • Orion now supports single sign-on through SAML (Security Assertion Markup Language) authentication.

  • OCLI (Orion command line interface) tokens can now be managed from the User Profile page. This is the only way a SAML user can obtain a token for programmatic access.

  • A major release of Orion Platform Python packages, including a new Python wrapped C++ implementation of OERecord, is now available. The new implementation improves performance and memory management, and makes data records available to OpenEye toolkit code. Using the C++ Datarecord implementation may require some code changes, but Python import paths can optionally remain the same by using the latest OpenEye-datarecord Python package.

  • A list of all organization users is now available on the System page. The list can be used by administrators to edit user information, assign roles, unlock accounts, and deactivate users.

Home

New Features

  • Minor improvements have been made to the way recent Jobs links are handled.

Project Summary

New Features

  • Minor improvements have been made to the way “Key Molecules” are displayed on the Project Summary page.

Project Data

Major Bug Fixes

  • Sorting by a column no longer prevents that column’s data from being displayed in the Card View.

  • The 2D Sketcher now behaves correctly when creating and naming molecules.

Minor Bug Fixes

  • An issue that caused depictions to flicker when mousing-over large molecule dataset names has been fixed.

  • Dataset name or ID text can now be selected.

3D Viewer

New Features

  • Spruce generated DU (Design Units) are now fully supported.

  • The primary molecule list can now be split into two separate lists of molecules.

  • The Select menu options have been enhanced, giving users a variety of ways to select complex sets of atoms and manipulate those selections.

  • Improved auto-centering of molecules.

  • More large molecule objects are now supported in the “large molecule” list mode, for example, when viewing DUs.

Major Bug Fixes

  • Grids can now be loaded in the 3D Viewer.

  • Toggling 3D-only in the Active Databar now updates the 3D list when filters are applied.

  • Pinned records can now be saved as a new dataset.

Minor Bug Fixes

  • An error that occurred when trying to start Modeling Floes has been fixed.

Analyze

New Features

  • A new widget to run Floes from the Analyze page is now available. The widget is visible by default.

  • A 3D Viewer toolbar has been added to the Analyze view.

  • Tagging in the spreadsheet has been improved.

Major Bug Fixes

  • The Plot toolbar screenshot tool has been fixed.

  • The layout of molecule depictions in the scatterplot has been improved to better keep the depictions within the plot window boundaries.

Minor Bug Fixes

  • Filtering by rating (stars) now correctly pass null values.

Floe UI

New Features

  • Floes Page:

    • Floe package details are now hidden from users whose role is chemist.

Major Bug Fixes

  • Jobs Page:

    • Static settings for FieldParameters now persist in the Job form.

    • Editing multi-value parameters no longer throw errors in the Job form.

    • The name and depiction for each dataset selected as input are now displayed.

  • Floe Editor:

    • Only Floe packages whose state is “ready” are displayed in the Editor and Floe Browser lists.

    • Cube menus are now hidden when switching between Floes.

Minor Bug Fixes

  • Floe Editor:

    • A Floe can now be closed without making it the active Floe.

    • Color is now applied uniformly in the Job Status view.

    • The initial Cube zoom setting on a running job has been fixed.

Data Sources

New Features

  • MaaS (Molecules as a Service) is now available on the Data Sources page. MaaS allows searching of molecular databases containing billions of molecules in seconds. MaaS currently supports exact, fingerprint similarity, substructure, and title searches. Search output from MaaS can be send directly to Orion. Please consult the MaaS documentation for more details.

Admin Mode

Major Bug Fixes

  • An issue that caused user and project lists to be erroneously synced in Cost Accounting has been fixed.

  • Timezone discrepancies when viewing balance history in Cost Accounting have been fixed.

Minor Bug Fixes

  • Job costs in Cost Accounting are now asscocited with projects.

  • Scaling Group plots now have a consistent log scale.