2020.3.1 Release
Highlights
Improved and automated molecular interactions with protein binding site in the 3D Viewer.
Search for similar protein binding sites using Shape and Color with the new SiteHopper Search Floe.
Improved Project data organization by differentiating Team data, User data, and Shared data.
New integrated Floes that directly update datasets in the Analyze page.
Better Job cost estimates, particularly during job startup.
Floe authors can now control the order of promoted parameters on the Job form.
Support for the new Microsoft Edge based on Chromium browser has been added.
Customizing the name and icon of an Organization is now supported.
Integrated user authentication between Orion and Data Services such as MaaS.
Organizations using SAML authentication can now access Data Services.
Improvements added to included Floes:
new SiteHopper Floes in Biomodeler Floes.
Many new Floe tutorials:
Large Scale Floes Tutorials covering preparing large collections and docking millions of molecules.
a comprehensive tutorial for generating and evaluating analogs of a known binder using Posit and Short Trajectory MD.
General
New Features
Organization branding is now supported and can be managed from the User Profile page. Organization admins can customize the logo and message to display in Orion. The Orion logo is the default logo.
The new Microsoft Edge based on Chromium browser is now supported in addition to Google Chrome™ and Mozilla® Firefox® browsers.
Click-to-copy token to clipboard functionality has been added to the User Profile page. Users can now copy a token to the clipboard and paste it into an OCLI (Orion Command Line Interface) command without revealing the token’s value on the screen.
Home
New Features
Better estimates of Job costs displayed in the My Expenses pie chart.
Minor Bug Fixes
Auto-updating of System Status charts was causing refresh delays in the Orion User Interface. This issue has been fixed.
Project Summary
Major Bug Fixes
Renaming a project on the Project Summary page now propagates throughout the Orion User Interface.
Project Data
New Features
Project Data are now split into Team Data, My Project Data, and Shared Data.
Team Data are classified as data that is shared with members of the current project.
Shared Data are classified as data that is shared with the current user by another user.
My Project Data are classified as data that is owned by the current user.
Card View is now Tile View. Tile View functionality has been enhanced with the addition of mouseover tooltips for the different layout views.
Minor Bug Fixes
Users can now select/highlight collection, dataset, or file ID or name.
3D Viewer
New Features
Protein-ligand interactions are now perceived automatically. This allows users to browse a list of docked molecules and view interactions between the focused molecule and receptor without having to click the ‘Perceive Interactions’ button for each molecule.
Small molecules can now be superimposed in the 3D Viewer. Users can select the desired fit atoms from two or more molecules. The first molecule is the reference and the other molecules are fit to the reference.
Molecular surfaces are now created from the Style pane.
The binding site view is now created using a button on in the toolbar.
When editing a ligand in the presence of a protein, a better explanation is presented to the user
The 2D depiction of a small molecule is now available as a tooltip in the 3D Viewer list.
The active molecule is now depicted in 2D in the lower right corner of the 3D Viewer:
Images on the same record can also be viewed here
Users can click on any atom to re-center in the 3D viewer.
Receptor constraints can now be displayed in the 3D viewer.
Hovering over a visible molecule in the 3D list causes other objects to “darken” in the 3D Viewer. This functionality helps in locating the desired molecule in a 3D scene.
Minor Bug Fixes
Usability improvements have been made to the Triage mode in the 3D viewer list.
Improvements have been made to the Binding site tool and menus.
Analyze
New Features
A new tab for launching ‘Property Calculator’ Floes has been added to the Data and Columns panel. This functionality allows users to launch Property Calculator Floes that update datasets in place.
Users can now rename and/or delete columns in the spreadsheet
Major Bug Fixes
Improvements have been made to the spreadsheet performance for datasets with SVG image column, for example, interaction maps.
All Analyze menus, icons, and spreadsheet content now overlap correctly and are no longer clipped by panels.
Plot layout is now handled better following a plot reset.
Coloring a column would only apply to the plot intermittently. This issue has been fixed.
Minor Bug Fixes
Orion now handles better a Saved View whose dataset has been deleted.
Floe UI
New Features
Jobs Page:
Floe authors can now control the ordering of promoted Cube parameters in Floes. This allows related parameters to be grouped together in the Job Form.
The Log viewer has been replaced with links to View and/or download logs.
The Job Form now supports Secrets in the Floe parameter.
Selected records are now available as an optional dataset input for Floes launched from the Analyze page.
Major Bug Fixes
Jobs Page:
If a job submission fails, the Job Form now remains open.
The display of multiple metrics in the chart in the Cube metrics modal has been improved.
When viewing multiple metrics on a Cube, the correct scale is now automatically set.
Data Sources
New Features
Orion now supports integrated user authentication between Orion and Data Services such as FastROCS, MaaS, and MMDS. Once logged into Orion, users can seamlessly switch between Orion, FastROCS, MaaS, or MMDS without being prompted to login again.
Organizations using SAML authentication can now access Data Services.
Admin Mode
New Features
Organization admins can now customize the logo and message displayed in Orion.