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Rdkit images API (#748)
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* Add rdkit image to router (not working? ignoring prefix/namespace?)
Add api to make rdkit produce SVGs
Add optional extra flavor for rdkit in setup.py
Add tests (working in a standalone project)
Add models for molecule parsing
Add utils for rdkit-stuff

* Reformat + fix imports (via make format)
Add prefix/namespace-functionality to visyn_server in the same way, flask has it
Cleanup tests

* Make tests not run if you don't have rdkit

* Fix linter errors

* Change tag from default (none) to images and change docstring (from "todo move" to actual)

* Make rdkit mandatory

* Remove router namespace support for fastapi and add warning if it's used
Remove murcko wrapper
Remove unneccesary fastapi object creation
Remove create_api in img_api
Add app via init_app instead of via registry

* Changed path form /image/ to /rdkit/
Changed kind of parameters from url params to query params, i.e. /rdkit/C -> /rdkit/?structure=C due to slashes
Adapted tests
Better / more correct type hints

* Change to return no content (+ proper no content response code)

* Fix imports

* Add structured image column, renderer, and filter dialog for SMILES strings to ranking (#755)

* Add molecule column + renderer for LineUp

#741

* Implement fetch structured image

#741

* Add SMILES renderer and column to Ranking.tsx

#741

* Adapt to latest rdkit API changes

* Add custom structure image filter dialog (wip)

* Add loading icon + error msg to filter dialog

* Remove orphan import

* Fix linter warnings and improve code

* Deny to set string filter

* Fix lint

* Fix `filter = null` case

* Rename folder to `structureImage` and add index.ts

* Update dist files

* Add empty summary renderer

Otherwise an error is thrown when switching visualizations for the smiles column

* Fix lint

* Nest structured image i18n strings

* Set default column width for smiles column

* Set row height based on smiles column width

* Set min/max domain for number col domain

Related to #718

The parameter default, i.e. `min = Number.NaN`, is only used if the parameter is `undefined`. However, when the parameter is `null` it does not assign `Number.NaN`.

With this commit `null` and `undefined` result in `Number.NaN`.

* Set default summary renderer for smiles col

* StructuredImageColumn extends ValueColumn

- Removes all string related dialogs and functionality (e.g., group, sort, ...)
- Add rename dialog
- Remove `order` to default -> in menu: rename then filter

Co-authored-by: Michael Puehringer <[email protected]>
Co-authored-by: Michael Pühringer <[email protected]>

* Minor improvements and feedback incorporation

Co-authored-by: Holger Stitz <[email protected]>
Co-authored-by: Michael Puehringer <[email protected]>
Co-authored-by: Michael Pühringer <[email protected]>
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4 people authored Aug 26, 2022
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