@datagrok/hit-triage 1.6.0 → 1.7.1

package/CHANGELOG.md

@@ -1,5 +1,13 @@
 # HitTriage changelog
 
+## 1.7.1 (2025-04-09)
+
+* Ability to reorder/hide functions in new template or functions dialog.
+
+## 1.7.0 (2025-04-01)
+
+* Fix not saving campaigns
+
 ## 1.5.0 (2025-03-01)
 
 * Add caching to loaded campaigns.

package/README.md

@@ -1,9 +1,9 @@
-# HitTriage
+# Hit Triage
 
-The **HitTriage** package is a powerful tool designed for molecule analysis and campaign management within the Datagrok environment. It consists of two applications: [HitTriage](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md) and [HitDesign](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HD.md).
+The **Hit Triage** package is a powerful tool designed for molecule analysis and campaign management within the Datagrok environment. It consists of two applications: [Hit Triage](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md) and [Hit Design](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HD.md).
 
-- The **HitTriage** application is designed for molecule analysis and filtering. It allows users to upload a dataset, filter it, calculate molecular properties, submit the results to any chosen function or query and share campaigns between users. More about HitTriage can be found [here](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md).
+- The **Hit Triage** application is designed for molecule analysis and filtering. It allows users to upload a dataset, filter it, calculate molecular properties, submit the results to any chosen function or query and share campaigns between users. More about Hit Triage can be found [here](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md).
 
-- The **HitDesign** application is similar in terms of campaign management, but instead of uploading a dataset, users can sketch molecules, calculate molecular properties, filter and organize them in stages. More about HitDesign can be found [here](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md).
+- The **Hit Design** application is similar in terms of campaign management, but instead of uploading a dataset, users can sketch molecules, calculate molecular properties, filter and organize them in stages. More about Hit Design can be found [here](https://github.com/datagrok-ai/public/blob/master/packages/HitTriage/README_HT.md).
 
 

package/README_HD.md

@@ -1,6 +1,6 @@
-# HitDesign
+# Hit Design
 
-HitDesign streamlines the process of designing new molecules and collaborating on molecular ideas.
+Hit Design streamlines the process of designing new molecules and collaborating on molecular ideas.
 You can sketch molecules,
 calculate or predict chemical and biological properties, enrich data with information
 from the proprietary databases, filter based on these properties or substructure search, select hits, 
@@ -13,7 +13,7 @@ seamless integration.
 
 ## Templates
 
-Templates in HitDesign contain essential configurations for conducting a campaign. Template configuration includes:
+Templates in Hit Design contain essential configurations for conducting a campaign. Template configuration includes:
 
 - **Name** : Identifies the template.
 
@@ -25,7 +25,7 @@ Templates in HitDesign contain essential configurations for conducting a campaig
 
 - **Stages** : Define stages for the campaign. Tiles view provides a versatile way to organize molecules in the campaign. Users can drag and drop molecules between stages. For example, stages can be used to organize molecules by their readiness for synthesis.
 
-- **Compute functions** : HitDesign aggregates compute functions tagged with `HitTriageFunction` from Datagrok packages. Users can select from these functions to perform calculations (e.g., mass, solubility, mutagenicity, partial charges, toxicity risks, etc.) on the dataset.
+- **Compute functions** : Hit Design aggregates compute functions tagged with `HitTriageFunction` from Datagrok packages. Users can select from these functions to perform calculations (e.g., mass, solubility, mutagenicity, partial charges, toxicity risks, etc.) on the dataset.
 Every time user changes given molecule or adds new molecule to a dataframe, compute functions are executed automatically for that row.
 
 - **Submit function** : Define custom submit functions (tagged with `HitTriageSubmitFunction`) to further process or save the filtered and computed dataset. This could include saving to a private database or additional calculations.
@@ -80,7 +80,7 @@ Campaign status can be changed through 'Submit' menu. You can set status to anyt
 
 ## Adding custom compute and submit functions
 
-HitDesign allows users to define custom compute and submit functions, and these functions can be written in any Datagrok package that is installed in the environment. 
+Hit Design allows users to define custom compute and submit functions, and these functions can be written in any Datagrok package that is installed in the environment. 
 
 ### Compute Functions
 
@@ -189,6 +189,10 @@ from unnest(@molecules) as molecules
 where is_valid_smiles(Cast(molecules as cstring))
 ```
 
+If the number of functions is getting large, you might prefer to see only relevant ones in the order you prefer. You can hide/reorder the functions in functions dialog or template using the pencil (✎) icon on the top right corner.
+
+![hitDesignReadmeImg](https://github.com/datagrok-ai/public/blob/master/help/uploads/hittriage/HD-Reorder-functions.gif?raw=true)
+
 ### Submit Functions
 
 Submit functions are used to save or submit the filtered and computed dataset. This could include saving to a private database or additional calculations. Submit functions are defined in the same way as compute functions, but they are tagged with `HitTriageSubmitFunction` tag. The function should accept only two inputs, `Dataframe` `df` and `String` `molecules`, which are the resulting dataframe and name of molecules column respectively. For example, we can create a function that saves the filtered and computed dataset to a database:
@@ -216,7 +220,7 @@ Similarly, you can manage view permissions, which will restrict access to viewin
 
 ![hitDesignReadmeImg](https://github.com/datagrok-ai/public/blob/master/help/uploads/hittriage/HD-view-permissions.gif?raw=true)
 
-You can also modify the default shyaring permissions for all newly created campaigns. To do so, modify the HitTriage package settings.
+You can also modify the default sharing permissions for all newly created campaigns. To do so, modify the HitTriage package settings.
 
 1. Go to `Browse` → `Platform` and click on `Plugins` (or directly via a link at `{your_datagrok_url}/packages`).
 2. Under Cheminformatics, click on `HitTriage` package.

package/README_HT.md

@@ -1,16 +1,16 @@
-# HitTriage
+# Hit Triage
 
-HitTriage is a dynamic application designed for chemists and biologists to streamline the process of selecting molecular hits. It facilitates collaboration by allowing users to load datasets, calculate molecular properties, filter based on these properties or substructure search, select hits, save campaigns, and share their work with others. The application is built around templates and campaigns, providing a structured yet flexible approach to hit triage process.
+Hit Triage is a dynamic application designed for chemists and biologists to streamline the process of selecting molecular hits. It facilitates collaboration by allowing users to load datasets, calculate molecular properties, filter based on these properties or substructure search, select hits, save campaigns, and share their work with others. The application is built around templates and campaigns, providing a structured yet flexible approach to hit triage process.
 
 ## Templates
 
-Templates in HitTriage contain essential configurations for conducting a campaign. template configuration includes:
+Templates in Hit Triage contain essential configurations for conducting a campaign. template configuration includes:
 
 - **Name** : Identifies the template.
 
 - **Campaign Prefix** : A code used as a prefix for campaign names (e.g., TMP-1, TMP-2).
 
-- **Data Ingestion Settings** : Controls how molecular data is ingested into the template. Users can choose between file upload or a query option. For the query, HitTriage searches for functions in any Datagrok package tagged with `HitTriageDataSource` and queries with same tag. For example, a package can export the following function:
+- **Data Ingestion Settings** : Controls how molecular data is ingested into the template. Users can choose between file upload or a query option. For the query, Hit Triage searches for functions in any Datagrok package tagged with `HitTriageDataSource` and queries with same tag. For example, a package can export the following function:
 
 ```//name: Demo File Ingestion
 //input: int numberOfMolecules [Molecules count]
@@ -68,7 +68,7 @@ export async function chemblMolregno(table: DG.DataFrame, molecules: DG.Column):
 }
 ```
 
-This function will go through every molecule in the dataframe, convert them to canonical smiles and call the query from Chembl database, that will retrieve the molregno number. The result will be added as a new column to the dataframe. If this function is defined in the `Chembl` package, after building and deploying it to stand, it will be automatically added to the compute functions list in HitDesign.
+This function will go through every molecule in the dataframe, convert them to canonical smiles and call the query from Chembl database, that will retrieve the molregno number. The result will be added as a new column to the dataframe. If this function is defined in the `Chembl` package, after building and deploying it to stand, it will be automatically added to the compute functions list in Hit Design.
 
 Datagrok scripts can also be used as compute functions. For example, you can create a js script that adds a new column to the dataframe. This script also needs to have `HitTriageFunction` tag and should accept `Dataframe` `table` and `Column` `molecules` as first two inputs: