Align molecular structures in excel spreadsheet

User b8f26c86c6

08-08-2016 20:27:34

Dear all:

I just started using JChem for excel and one question I have is:

After importing a csv file, converting smiles strings to molecule, is it possible to align the structures by a common core?

Thank you very much for any comment you might have,


P.S. J Chem for Excel

Version 15.8.3100.2859

ChemAxon 990acf0dec

09-08-2016 10:40:40

Hi Markus,

You can do this through filtering. You have to specify the common core in the structure box, and set the "Hit Alignment Mode" option to "Rotate". If you don't need Hit Coloring, you can set it to False, like here:

Besides "Rotate", there is a "Partial Clean" option as well, which will rearrange the matching part of the structure according to the substructure (core) you specified.

Best regards,