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Open-Systems-Pharmacology / PK-Sim

PK-Sim® is a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling
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Importer: Cannot edit MW of a molecule #2474

Open PavelBal opened 3 years ago

PavelBal commented 3 years ago

According to this discussion, it should be possible to change MW of a molecule. E.g. the use case is - importing data for a molecule that is not present in the project. However, I do not see the respective field:

image

georgeDaskalakis commented 3 years ago

I could not reproduce this behaviour in the latest state of the develop branch. Are you trying this in PK-Sim or MoBi? In PK-Sim MW is not available (it is not part of the configuration). Also from the screenshot I would say this is the editor, not the importer, right?

PavelBal commented 3 years ago

Sorry, forgot to link the issue:

https://github.com/Open-Systems-Pharmacology/PK-Sim/issues/1678

Yes, it is PK-Sim. As I understand from the discussion, it should also be possible for PK-Sim?

PavelBal commented 3 years ago

Yes its the editor...

georgeDaskalakis commented 3 years ago

Going through the discussion, my understanding is that this is only supported for MoBi.

Yuri05 commented 1 year ago

Implemented

PavelBal commented 1 year ago

I'll have to check... I will close it after that.

Yuri05 commented 1 year ago

@PavelBal ping

PavelBal commented 1 year ago

Last post in the linked discussion:

Editing of MW (in project after import) is always possible except if a compound in project is "linked" to a dataset Molecule Name and MW are part of the Dataset (MetaData): if the compound is available in project and there is an MW mismatch? Notify and let user select the value from compound or abort. if the compound is not available in project: nothing happens (as cannot be linked, MW and name are in dataset) ... if compound is added later, Point 1 is applied (check for existing datasets and the MW therein) If MW is not in dataset: if the compound is present in project, then MW from this compound is used if the compound is not available in project: nothing happens (dataset MW can still be edited after import as long as no associated compound is in project... because if compound is added later, Point 1 is applied (check for existing datasets and the MW therein) if MW is is not set (i.e. not in dataset and no associated molecule is in the project), data can only be shown in original Dimension Molecule name metadata in dataset should be editable (if compound with the changed name is in project, then the dataset receives MW of this compound) MW changes of compound in project will propagate to "linked" datasets

In PK-Sim, it is not possible to edit MW after import, no matter what.

Yuri05 commented 1 year ago

In MoBi is possible, right? we should move the issue to PK-Sim then

PavelBal commented 1 year ago

Yes, please move to PK-Sim.