ToposPro

Generating Fingerprints

ToposPro can be used to generate topological fingerprints for a directory containing cifs.

1) Open ToposPro to a blank screen.

2) Select "Database" -> "Import".

3) Select all .cif files for which you want fingerprints and click "Open".

5) Enter the filename for your new .cmp file and click "Open".

6) Select "Yes" when it asks if you want to create a new database.

7) Change the Code to 1 and select "OK".

8) Select "OK" when it says it converted x compounds. (x is the number of cifs you selected).

9) Select "Compound" -> "(Un)Select" -> "Select All". All entries listed under "Compounds" should now appear bold (see image to the right).

10) Select "Program" -> "AutoCN".

11) Select "OK". Some compounds may not have been converted.

12) You can ignore the AutoCN window now. Select "Compound" -> "(Un)Select" -> "Select All".

13) Select "Database" -> "Export".

14) Enter the filename for your new .cgd file and click "Save".

This .cgd file contains all of your fingerprints.

Other Uses of ToposPro

For other purposes, the above instructions can be used up by replacing "AutoCN" in step 9 with whatever program is of interest.