To generate a series of conformers for a ligand(s):
- Select the compounds (row(s)) you wish to generate conformers for in an ICM Molecular Table . Or to convert a whole table of compounds select Chemisty/Generate 3D Conformers menu.
- Right click on the selected row(s) and Chemistry/Conformation Generator (selected rows) and a data entry window as shown below will be displayed.
- Enter the maximum number of conformations you wish to generate.
- Enter a vicinity value. For more information on vicinity please see the command language manual http://www.molsoft.com/man/reals.html#vicinity
- Enter a thoroughness value. This relates to the length of sampling time.
- Check boxes for Sampling Rings, Systematic Search, Cartesian Refinement (http://www.molsoft.com/man/reals.html#vicinity),Sample Cis and Trans, sample Pyramidal and Verbose (Display Warnings).
- Click OK and the sampling will be undertaken in the background - see Windows/Background Jobs
- Once the sampling has finished a table as shown below will be displayed. To view the compounds in 3D - Right Click Menu Chemistry/Load and Preserve Coordinates