Release Notes

v6.1.2 February 2024

  • Columns can now be optionally ignored when exporting datasets.

v6.0.0 September 2023

  • The version number has been synced with openeye-orionplatform.

  • The Dataset to File Export ETL floes now preserve the Molecule Title when exporting to CSV files.

v2.3.0 July 2023

  • This version increases the minimum versions of the requirements:

    • OpenEye-orionplatform==5.1.0

    • openeye-toolkits>=2022.2.2

v2.1.3 February 2023

  • A floe for uploading large or small files from a URL has been added

v2.1.2 November 2022

  • The orion-platform requirement has been updated to 4.5.2

v2.1.1 September 2022

v2.1.0 July 2022

  • An issue with importing convert_path has been fixed.

  • The etl-floe classifications has been updated to use the new PurePosixPath classifications

  • The brief field has been added and the description field has been made more descriptive on all ETL floes.

  • Requirement changes:

    • The Sphinx requirement has been updated to 3.5.4 and moved to requirements.txt.

    • The jinja2 requirement has been updated to 3.0.3.

    • The orion-platform requirement has been updated to 4.4.0.

    • The openeye-toolkits requirement has been updated to 2022.1.1.

    • The openeye-floe-pkg-tools requirement minimum version has been updated to 1.0.3.

  • The etl-floe classifications has been updated to use the new PurePosixPath classifications.

  • The “brief” field was added and the “description” field was made more descriptive on all ETL floes.

v2.0.2 February 2022

  • Updated orion-platform to 4.3.0.

    • Converting datasets containing image data to csv now results in that field containing “<Image>”.

v2.0.1 December 2021

  • The openeye-toolkits requirement has been updated to 2021.2.0

v2.0.0 November 2021

  • The Collection Resize floe has been removed

v1.2.9 November 2021

  • The orion-platform requirement has been updated to 4.2.5

v1.2.8 October 2021

  • The orion-platform requirement has been updated to 4.2.4

    • A bug where the metadata of a collection was not being preserved when running the Collection Resize ETL floe has been fixed.

    • A required parameter collection_type in the ParallelCollectionResizeCube of the Collection Resize ETL floe has been promoted.

v1.2.7 October 2021

  • orion-platform has been updated to 4.2.0

    • A failure caused by csv files containing no data for some columns has been fixed.

    • IUPAC names are no longer parsed, resulting in fewer column splits and ETL speedup.

    • A failure parsing lists of numbers has been fixed.

    • A bug in the naming of split columns has been fixed.

    • A failure when converting a record to OEB has been fixed. Fields with data that cannot be properly attached as generic data to a molecule are now skipped by default.

v1.2.6 June 2021

  • The orion-platform requirement has been updated to 4.1.0 (mono-package)

  • The OpenEye-toolkits requirement has been updated to 2021.1.1

  • A regression in perceiving basic molecular properties for SMILES and CSV has been fixed.

v1.2.5 June 2021

  • The orion-platform requirement has been updated to 4.0.0 (mono-package)

  • Orion Platform >= 4.0.0 will not work with stacks older than 2021.1 due to usage of new APIs

  • The OpenEye-toolkits requirement has been updated to 2020.2.4

  • A new Converter, SmilesFileConverter, has been added.

  • When converting CSV and SMILES format files to records, the original smiles are stored on output records.

  • ETL floe documentation has been improved

v1.2.4 November 2020

  • The orion-platform requirement has been updated to 3.1.0

    • BaseDatasetFieldAddOrReplaceCube has been added.

    • If no file extension is provided to DatasetWriterCube’s output file parameter, the file format is now OEDB.

    • OpenEye-floe==0.12.0

      • Adds support for versioning of WorkFloes.

      • Adds support for ordering of Parameters in the Orion UI.

      • An issue that resulted in Serial Cube Group initializer ports not incrementing the counts has been resolved.

    • OpenEye-drconvert==1.1.2

      • Bump OpenEye Toolkits

    • OpenEye-orionclient==3.1.0

      • Bump OpenEye Toolkits

    • OpenEye-datarecord==3.0.1

      • Bump OpenEye Toolkits

v1.2.3 August 2020

  • orion-platform has been updated to 3.0.0

    • An issue with too frequent flushing in DatasetUpdaterCube has been fixed.

    • The DatasetAppenderCube now finalizes datasets.

    • OpenEye-datarecord==3.0.0

      • The implementation of datarecord has mostly moved to C++ in the toolkits.

      • A field type DesignUnit for storing OEDesignUnits has been added.

    • OpenEye-drconvert==1.1.0

      • Support for OEDesignUnit has been added

    • OpenEye-orionclient==3.0.0

      • Added OEDesignUnit support for dataset upload and download

      • Support for uploading OEDU files to datarecords has been added to upload()

      • orionclient.types.Datarecord.records now yields OEMolRecord

v1.2.2 April 2020

  • orion-platform has been updated to 2.4.5

    • OpenEye-orionclient==2.6.3

      • The efficiency and reliability of ShardCollection.list_shards has been improved.

v1.2.1 March 2020

  • orion-platform has been updated to 2.4.4

    • A bug in RecordsToCollectionCube has been fixed.

    • Improvement made to shard retries.

v1.2.0 February 2020

  • The base OS image has been upgraded to Amazon Linux 2

  • The environment has been upgraded to Python 3.8.1

  • Package documentation has been added

  • orion-platform has been updated to 2.4.2

    Improvements since 2.1.0 include:

    • Support for the OEZ format has been added to the following cubes:

      • CollectionResizeCube

      • CollectionToRecordsCube

      • RecordsToCollectionCube

    • orionplatform.cubes.files.RecordsToRecordFileConverter now uploads its files in parts reducing the disk usage

    • New parameters, which optionally enable metric collection for cubes have been added.

    • Sets lower bound on OpenEye-toolkits>=2019.10.2

    • A duplicate of output_tags in the DatasetWriterCube Options parameter group has been removed.

    • OpenEye-Drconvert==0.7.2

      • Support added for Float and Int vectors

      • Drconvert CLI now supports going from records to mols

v1.1.1 October 2019

  • orion-platform 2.1.0

    • Improves reliability of uploading shards and writing shards of records

    • Adds limit parameter to ShardReaderCube to allow streaming only some shards from a collection.

v1.1.0 August 2019

  • orion-platform 2.0.0

    • Improves reliability of collection floes

    • Updated version of drconvert (0.6.20) correctly handles conformer data

v1.0.0 July 2019

  • orion-platform 1.0.2

v0.1.29 April 2019

  • orion-platform 0.1.16

  • Collection resize floe

v0.1.28 February 2019


  • drconvert 0.6.16

  • No longer sets OEIsomericConfTest on file formats that are not mol2 or sdf

v0.1.27 February 2019

  • Add Dataset Copy floe

v0.1.26 February 2019

  • Orion Platform 0.1.14

    • openeye-drconvert>=0.6.15,<0.70

      • Performance improvements


  • Fixes ArchiveConverterCube

v0.1.25 January 2019

  • Orion Platform 0.1.13

    • openeye-drconvert>=0.6.13,<0.70

      • Calls flush() before returning records from MolFileConverter

    • openeye-datarecord>=0.12.7,<0.13.0

      • Adds flush() to OERecord to write all cached values to bytes.

    • openeye-schemagen>=0.3.3,<0.4.0

      • Minor cleanup

v0.1.24 December 2018

  • orion-platform 0.1.12

    Summary of changes relevant to ETL floes:

    • openeye-drconvert>=0.6.12,<0.7.0

      • Handle whitespace in SD data

    • openeye-orionclient>=0.6.10,<0.7.0

      • Makes Orion Client more robust to handling API changes

v0.1.23 November 2018

  • orion-platform 0.1.11

v0.1.22 November 2018

  • orion-platform 0.1.10

    Summary of changes relevant to ETL floes:

    • openeye-schemagen>=0.3.2,<0.4.0

    • survive SD data consisting of only whitespace

    • openeye-datarecord>=0.12.5,<0.13.0

    • add more testing for metadata; Serialize/deserialize round trips. ORION-6328

    • add Meta.Flags.Predicted metadata to datarecord. Minor cleanups. ORION-6328

v0.1.21 October 2018

  • orion-platform 0.1.9

    Summary of changes relevant to ETL floes:

    • openeye-schemagen>=0.3.1,<0.4.0

      • delimiters back to ordering by descending priority

    • openeye-orionclient>=0.6.9,<0.7.0

      • 0.6.9

        • Adds headers to improve debugging capabilities

      • 0.6.8

        • Adds orionclient.exceptions.OrionTimeout exception that indicates that

          a request couldn’t be made to the specified Orion within the expected time

    • openeye-floe>=0.6.15,<0.7.0

      • 0.6.15

        • Fixes issue where parallel workers would incorrectly propagate failures when run in Orion

v0.1.20 October 2018

  • add package uuid

v0.1.19 October 2018

  • orion-platform 0.1.8 * fix memory leaks when reading dataset * improve robustness of collection handling

v0.1.18 September 2018

  • orion-platform 0.1.7 orion-client fixes: * avoid writing too many records at once * fix issue retrieving records when sizes of records are not consistent

v0.1.17 September 2018

  • orion-platform 0.1.6

v0.1.16 September 2018

  • sync job system tags with backend/frontend

  • bump orion-platform to 0.1.5 to force min versions

  • remove default tag that appears to not be used

  • Added continuation char BUGZID: ORION-6089

  • Allowing non-SDData formats for etl export BUGZID: ORION-6089

v0.1.15 September 2018

  • Needed to rev version because of Orion failing inspection due conflict with a previous failed upload of this version:

    “Workfloe Record Collection to Dataset with version:’0.1.14’ and uuid:’934d77a2-c1a1-421f-8daf-5b8ca6325fbf’ already exists for user with ID 1”

v0.1.14 September 2018

  • Add package setup, tasks, tests, and release notes invoke upload-package puts package in S3 for devops to load onto stacks

  • Update orion-platform requirement to 0.1.4, which pulls in toolkit, drconvert and related packages

  • Add record collection floes