Ulrich Schatzschneider

Results 112 comments of Ulrich Schatzschneider

Additional question: has anybody already tried to somehow link the inventory function of Chemotion with the DAMARIS software? This software is quite common at least in German universities and a...

@JaLo13 That's another manifestation of the "hallucinating hydrogens" issue described in [2340](https://github.com/ComPlat/chemotion_ELN/issues/2340) and also [here](https://github.com/IUPAC-InChI/InChI/issues/85) and [here](https://github.com/openbabel/openbabel/issues/2656) The variable number of hydrogen atoms added (one for Na, two for Ca,...

@JaLo13 I don't think that the issue should be closed as it is clearly an incorrect behaviour of Ketcher or the OpenBabel that is running in the background of Chemotion...

@JaLo13 And it's even worse, as the correct molfile option for a pure metal (= "standard valence" of zero) is actually `VAL=-1` not `VAL=0` https://github.com/IUPAC-InChI/InChI/issues/99#issuecomment-2713172844

@PiTrem Is this not in Chemotion v2.0.1. yet?!? We recently updated and it is still not working as expected, as just drawing "Na" still gives you "NaH":

@PiTrem The preview version of Chemotion at [https://next-release.chemotion.ibcs.kit.edu](url) has exactly the same problem - draw "Na" and still get "NaH":

@TimWuenscher This is another instance of what we call the "hallucinating hydrogens" bug - it is related to an incorrect handling of the combination of "standard valence" for nitrogen and...

@TimWuenscher @adambasha0 @nicolejung I can confirm this bug with Chemotion v1.10.5 (Fig. 1) and it is clearly due to an incorrect handling of the Mo-coordinated N atom, since even an...

@adambasha0 Just confirmed, see below. When will the new Chemotion version be released? ![Image](https://github.com/user-attachments/assets/d08752eb-a3c3-4a4a-9107-28592b7f366c)

@adambasha0 We're still on v1.10.5 here in Würzburg and I'd like to wait with closing the issue until we have the full new version up and running and tested locally.