2022.3.1 Release

Highlights

Visualize Enhanced Stereochemistry in CXSMILES

Support for CXSMILES format has been added. Enhanced stereochemistry group information can be visualized in 2D depictions.

CXSMILES Depiction

Improved Dataset Export

The user interface and features for exporting datasets from the Data page have been improved.

User Interface Improvements

Various design improvements have been made to parts of Orion. See, for example, the Packages upload tab on the Floe page.

General

New Features

CXSMILES

Support for CXSMILES format has been added. .cxsmiles format files can now be imported or exported. Currently, only the enhanced stereochemistry group information feature is supported and can be visualized in 2D depictions on the Analyze page (for example, spreadsheet), Tile View, and the 2D Sketcher.

Preserve Data of a Removed User

An inactive user can now be removed from an organization. Ownership of the user’s data is transferred to project owners or a designated organization admin. Users can send a request to support@eyesopen.com to remove a user from an organization.

Downloadable Cost Data

A detailed report of storage costs by project can now be generated using OCLI. Managed Service users, see the documentation on the ocli cost export command. SaaS users can send a request to support@eyesopen.com to obtain a copy of the comma-separated-value (CSV) file containing a breakdown of cost data.

AWS Tiering

Amazon Web Services (AWS) S3 Intelligent Tiering is now enabled for Orion. Per Amazon:

• Archived data have the same low-latency and high-throughput performance of S3 standard

• The Infrequent Access (30 days) tier saves up to 40% on storage costs

• The Archive Instant Access tier (90 days) saves up to 68% on storage costs

Project Data

New Features

Downloading and Exporting

Dataset export has been improved. Users can now choose a preferred file format and on clicking Export, an Exports folder is automatically created, if it doesn’t already exist. Users can monitor the progress of the export in the Notification panel, and after file download, optionally move or delete the exported file from the Exports folder.

Support of String Columns

String columns can now be displayed in Tile View.

Minor Bug Fixes

• Orion would not let users delete a folder if another folder with the same name was already in the Trash. This has been fixed by automatically appending sequential numbers to duplicate file names in the Trash.

• Tagging molecules in the spreadsheet would sometimes cause unexpected scrolling behavior. This has been fixed.

3D Modeling

Minor Bug Fixes

• The function formerly named “Protonate” in the 3D Viewer (Modeling/Proteins/Protonation/) has been renamed, for clarity, “Optimize H-Bond Network.”

Analyze

New Features

• JSON data fields are viewable in the spreadsheet on the Analyze page.

• Categorical string fields can now be filtered using a “free text” setting. This allows creation of filters that can match multiple distinct categorical values that contain a provided string.

Minor Bug Fixes

• Copy to Clipboard from the Analyze page lost 2D coordinates of some molecules. This has been fixed.

Floe UI

New Features

• Parameter titles are no longer automatically capitalized. Orion now honors the Floe developer’s settings.

• The memory and disk metrics for parallel Cubes now report the maximum usage as opposed to the average.

Minor Bug Fixes

• The Cancel and Start Job buttons are now fixed at the bottom of the Job Submission form so that it’s no longer necessary to scroll to find them.