Jonas Schaub

icon indicating a website link https://cheminf.uni-jena.de/members/jonas-schaub/

icon company Friedrich Schiller University Jena icon location Jena, Germany icon location Postdoctoral researcher at the Steinbeck research group for cheminformatics and computational metabolomics (@Steinbeck-Lab ). ORCID: 0000-0003-1554-6666

Results 14 comments of Jonas Schaub

Integration of functional groups identification functionality following the Ertl algorithm

> Utilities yes - but in the right place. I understand the CDK API is quite bloated so it can be hard to find the right thing but adding more...

Integration of functional groups identification functionality following the Ertl algorithm

> isCharged() is a bit wobbly IMO due to resonance/tautomers. Agreed. > We should add an isMetaloid() to the Elements class. See here and let me know what you think:...

Kekulization / hydrogen adder problem

> the short answer is you should not have aromatic bonds in a molfile unless you only want to use it to do a substructure search. > Please also note...

Aromatic display

Thank you very much for the explanation and pointing out the IUPAC recommendations.