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 5 issues of Jonas Schaub

Integration of ErtlFunctionalGroupsFinder and Sugar Removal Utility into CDK

7 comment

Dear CDK-developers, I have been involved in two projects that might be interesting for integration into the CDK. I have spoken with Egon about them last week and I will...

help requested

Integration of sugar moiety removal functionality

9 comment

Reference issue: https://github.com/cdk/cdk/issues/854

Integration of functional groups identification functionality following the Ertl algorithm

7 comment

Reference issue: #854

Kekulization / hydrogen adder problem

3 comment

Dear CDK developers, when I try to parse this MOL file taken from the Supernatural II natural products database, [SupernaturalII_SN00236617.txt](https://github.com/cdk/cdk/files/11233812/SupernaturalII_SN00236617.txt), with the following code (file ending had to be changed...

Aromatic display

2 comment

Dear all, is aromatic display (like `DepictionGenerator.withAromaticDisplay()`) available in the CDK Depict web app? By default, it seems to be turned off (see below) and I could not find a...