how input chemical database into Library MCS?

I have a basic application I need help implementing. I have a set of 80 chemicals and I was hoping to use LibraryMCS to cluster the chemicals by substructure/similarity.





I have no idea how to do this. It seems LibraryMCS is pre-loaded with a chemical database. How do I input my own list of chemicals?





I have never used any of this software before and it has proven quite difficult for me to begin. Any advice would be much appreciated!

Hi,





just the File pull down menu (in the main menu bar), in that submenu select the Open menu item (just as you would do in any other application with a graphical user interface).


Alternatively, a file open button is also provided in the toolbar, with the usual icon (an opened folder picture).





Does this help?





Btw: LibMCS can cluster by common substructures but not by similarity.





HTH


Regards,


Miklos

Miklos,





Thanks for your reply! I guess the problem is then that I need to create a "structure file" with my list of molecules for LibMCS. How do I go about doing this?

In what kind of format do you have your list of molecules? Drawn on paper or in some kind of electronic format?





Miklos