Plugin releases

41

Chem 1.11.0 (2024-07-24): docs, release notes

Dependency: datagarok-api >= 1.20.0

Bug Fixes

  • GROK-16328: Chem: R-Group analysis: Broken styles
  • GROK-16329: Chem: R-Group analysis: Error when none R groups were found
  • GROK-16338: Chem: Chemical space: Reseting marker type to circles
  • Chem: Scaffold Tree: Fix representation when the viewers are stacked
  • Chem: Chemprop: Fix applying the model to different datasets
  • Chem: Fix substructure filter style
  • Chem: Do not render molecules with invisible width
2 Likes
42

Charts 1.3.3 (2024-08-08): docs, release notes

Bug Fixes

  • #2954: Sunburst: Unsupported columns are not filtered out in column selector
1 Like
43

Hi,
Is it possible to chemprop from datagrok for compound properties prediction?
If yes, are there any specific settings to use chemprop from datagrok?
Thanks,

Taka

44

Chem 1.11.2 (2024-08-12): docs, release notes

Features

  • Chem: Chemprop: Remove redundant calls in the core and move it fully to package
  • Chem: MMPA: Add meaningfull dataset for demo
  • Chem: MMPA: Restrictions and CPU fallback
  • Chem: MMPA: Compensate filtering by cutoff
  • Chem: MMPA: Add reflection for selection
  • Chem: MMPA: Add pairs filter, expose filters object so it can be used in any tab, minor improvements
  • Chem: Update demos in order to be shown in the Browse

Bug Fixes

  • Chem: MMPA: Fixes for cliffs tab and lines improvements
  • #2964: Scaffold Tree: ā€˜Selection to filterā€™ reset immediately for some data if scaffold tree is present
1 Like
45

Hi Taka,

Yes, Chemprop is fully available from the Chem package. To use it for compound properties prediction, follow these steps:

  1. Open the molecular dataset of your interest.
  2. Navigate to ML > Models > Train Modelā€¦
  3. Select table, column with the values you want to predict, and the feature column (in this case, it will be the column containing smiles or molblocks).
  4. You will then be presented with a list of suitable engines. Among them, you will find the Chemprop model engine.
  5. Simply choose Chemprop, configure the model settings, and run the training.

Once your model is trained, you can apply it by going to ML > Models > Apply Modelā€¦.

If you have any questions, donā€™t hesitate to contact me :slightly_smiling_face:

Best regards,
Oleksandra

1 Like
46

EDA 1.1.34 (2024-08-19)

This release improves Datagrok predictive modeling tools:

  • Updated Multivariate Analysis
  • Improved efficiency of the PLS regression
  • Fixed the memory issue in the linear regression

Also, XGBoost is available:

  • Open dataframe
  • Go to Top Menu > ML > Models > Train Modelā€¦
  • Set Predict and Features
  • Select Eda: XGBoost in the Model Engine field
  • Tune settings to get better efficiency
  • Click on the Save button to save the trained model
  • Apply the trained model via Top Menu > ML > Models > Apply Modelā€¦

Check interactivity of Datagrok predictive tools
xgboost

1 Like
47

Charts 1.3.4 (2024-08-23): docs, release notes

Bug Fixes

  • #2994: Charts | Sunburst: Double click on the viewer resets the view
  • #2992: Charts: Sunburst does not select/filter on empty category
  • Charts: Sunburst: Update emphasis in order not to fade out other data
  • Charts: Sunburst: Use only categorical columns for building the hierarchy
  • #2979: Charts: Sunburst is showing default columns instead of selected ones after applying layaout in some cases
  • Charts: Demo: Fix globe viewer doesnā€™t show points
1 Like
48

Chem 1.11.4 (2024-08-23): docs, release notes

Features

  • Chem: MMPA: Filter fragments by significance
  • Chem: MMPA: Project and layout saving
  • Chem: MMPA: Demo loaded not calculated
  • Chem: Removed r-groups settings download from init

Bug Fixes

  • Chem: MMPA: Fixed property panel on cliff line click
  • #2983: Chem: Fix tooltip styles for structure columns
  • GROK-16493: MMPA: Fixed Summary viewer doesnā€™t show the values
1 Like
49

Chem 1.11.5 (2024-08-27): docs, release notes

Bug fixes

  • Add tableView to runChemSpace for reduce dimensionality ui options
  • #3004: Chem: Scaffold tree is based on wrong table by default in some cases
  • GROK-15938: Chem | Scaffold Tree: Array length differ
  • Chem: MMPA: Fix demo
1 Like
50

Diff Studio 1.1.1 (2024-09-11): docs

  • Browsing: Templates/Examples/Recent models integration to the browse tree
  • Added tests & benchmarks: solvers performance & correctness, models features (basic structure, loops, updates, etc.)
  • Templates/Examples: updated the basic template, added the Pollution model
  • Float64 columns usage implementation
  • Improved the main app start
1 Like
51

Diff Studio 1.1.2 (2024-09-12): docs

This release implements two models:

Explore them at Apps > Model Catalog. Also, check demo applications at Apps > Demo > Compute.

1 Like
52

EDA 1.2.1 (2024-09-12): docs

Added tests & benchmarks for missing values imputation using k-NN

1 Like