flange-ipb

Interestingly, there are a few tests for myfaces-impl that build component trees from facelet files (e.g. [a test for c:forEach](https://github.com/apache/myfaces/blob/master/impl/src/test/java/org/apache/myfaces/view/facelets/tag/jstl/core/JstlCoreTestCase.java#L141) with forEach1.xhtml [here](https://github.com/apache/myfaces/blob/master/impl/src/test/resources/org/apache/myfaces/view/facelets/tag/jstl/core/forEach1.xhtml)). Unfortunately, most of the test infrastructure resides...

Progress is a bit slow at the moment, but I managed to build component trees from facelet files with `FaceletTestCase` from MyFaces - there is no need to reinvent the...

`graph_from_smiles` was removed in commit [af7420be39059e7fd05c08b6cf0704e0d385ccb9](https://github.com/TUCAN-nest/TUCAN/commit/af7420be39059e7fd05c08b6cf0704e0d385ccb9) due to its use of RDKit.

> I'm expecting a file size of several tens of megabytes. Well, the snapshot file has a size of about one gigabyte and GitHub refuses the upload (limit is 25...

## Analysis ### `test_permutation_invariance` No fails. ### `test_sumformula` Compare sum formulas from the TUCAN string and from the ChEMBL compound (without charge annotations). 55 fails: | ChEMBL ID | sum...

@schatzsc > in particular single out and show the ChEMBL codes for those which are not stereoisomers? I guess with the first layer of the InChIKey (first 14 characters) we...

My investigations so far: TUCAN cannot be used via the PyScript/Pyodide ecosystem at the moment. Pyodide requires architecture-independent ("pure") wheels, which are not present for the igraph dependency. TUCAN itself...

The feedback from our project team was quite positive, so I just moved the demo website to [https://tucan-nest.github.io](https://tucan-nest.github.io) by renaming the repository. This covers the following use-cases: - The user...

Yes, it can be promoted.

A few words on the technical background: The application uses [Pyodide](https://pyodide.org) as Python runtime environment in the browser. The key improvement of Pyodide a few weeks ago was that it...