cxsmiles and property

Hi:


I generate molecule object and set property to it. To save memory space. I intend to export molecule as cxsmiles string. Is there any way I can export properties within molecule object into this cxsmiles string automatically or manually.





Thanks a lot,


Hongzhou

Hi,





You can use the T option for this (see http://www.chemaxon.com/marvin/doc/user/smiles-doc.html#options):

Code:

TProperty1:Property2:Property3

You can do it from command line:

Code:

scripts/molconvert cxsmiles:TProp1:Prop2 file.sdf

or from a java code:

Code:

System.out.println(m.toFormat("cxsmiles:TProp1:Prop2"));

I hope this helps.





All the best


Andras