MarvinSketch vs MarvinView: Advanced Save Options

User 5b0088aca4

15-04-2014 18:50:24

I have a large sdf file exported from ISIS that contains a few thousand compounds.  In Marvin View, I can see all the compounds in a spreadsheet like format along with the associated metadata.  I want to save each row in it's own sdf file along with an SMILES or InChi string.  In Marvin View I can click on the Advanced checkbox and I'm able to save each compound in it's own sdf file.  However in Marvin Sketch, a single compound will be stripped of chemical fragments like waters of hydration or other associated salts.  I'll end up with multiple sdf files for each compound.


I would like Marvin Sketch to behave more like Marvin View when saving an sdf file with multiple compounds into an individual sdf file for each compound.


Thanks.

ChemAxon f052bdfe3c

23-04-2014 15:11:17

Hi,


I agree it would be a great feature, but currently we do not have the capacity for this development.


However, you separate molecule files by using molconvert: https://www.chemaxon.com/marvin/help/applications/molconvert.html


Best Regards,


Efi