5th SIG ChemInf meeting on October 18th

The 5th SIG ChemInf meeting will take place on Tuesday October, 18th (the day before UK QSAR) at the Institute of Cancer Research in London, UK. Thanks to Nathan Brown for hosting the event! A preliminary program and the registration page can be found at https://www.knime.org/about/events/5th-knime-cheminformatics-workshop-october If you have any topics that you want to present or discuss, please send us a note and we are happy to add it to the agenda. Please also tell your colleagues that might be interested in attending the workshop.

I'd be interested in a discussion on best practice / risks of chaining together nodes that use different chemical engines parfticularly now we have adapter cells and it becomes easier to not properly consider the impact. 

For example due to the way CDK stores the structure the atom numbering may change from the input format so if you do matching in RDKit or read in a file with properties linked to an atom number this can get jumbled when converting to a CDK cell.