How to arrange molecules in multiple columns

User 121285d3c7

01-05-2015 21:18:21

Hi, I'm trying to arrange all the fragments of a molecule into a single row, making best use of the vertical space to draw the biggest fragment as large as possible.


I'm using CleanUtil.arrangeMolecules but can't seem to get it to do what I want.


Code and a couple of images attached.


Thanks for looking,


~Mark.

ChemAxon d26931946c

05-05-2015 09:06:49

Hi Mark,


The problem is that the molecules are in 0d representation when they are arranged.


you should call Cleaner.clean(mol[0], 2); before calling Cleaner.arrangeMolecules(); or call it after import on each molecule.


The behavior of the API is misleading, we will improve it.


 


Best regards,


Peter

User 121285d3c7

05-05-2015 14:55:51

Working, thank you:-).