Ulrich Schatzschneider
Ulrich Schatzschneider
This is one of the things I forgot in the recent discussion - would be nice to also have SMILES as input for TUCAN, which can be done by above...
Good question - don't really remember the answer anymore since this modification was done more than 6 months ago, but maybe Jan can give feedback. My best guess is that...
Maybe add something like `TUCAN-nest/ChEMBL-test` to indicate it is not a ChEMBL version itself that is worked up?
Really excellent work, absolutely love it! About the bijection test, you mention that "most of them are stereoisomers" - is there a way to quantify this and in particular single...
I did not manage to check all of the structural pairs individually, but the problem seems to be related to tautomer formation and is not an issue of TUCAN but...
Frank - what is still missing for the web demo? Checked the last version with Ketcher as editor and it looked pretty much complete to me ...
So can we promote this in the public now or you would like to wait for some more time for feedback?
BTW, just the repository or also the demo website?
Ok, it was not clear to me that the running demo is also included there. Then I will start to promote the link that you included above on social media...
Just found another problem - in some cases the coordinate generation results in very small (< 10e-7) values which makes little sense. Therefore, I would like to suggest to set...