how input chemical database into Library MCS?

User 1ddf0aab16

12-04-2008 00:15:17

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!

ChemAxon efa1591b5a

14-04-2008 07:53:30


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.




User 1ddf0aab16

14-04-2008 15:19:38


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?

ChemAxon efa1591b5a

17-04-2008 13:52:06

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