13.1. List->Method info

Method info contains the calculation parameters selected in the building phase of the current model. X refers to the number of descriptors produced by VolSurf, Y refers to the number of responses, LEV to the number of energetic levels selected for the computation of the descriptors and Objs is the number of molecules present in the dataset.

13.2. List of X matrix descriptors

The following commands allow the User to display the values of a different set of VolSurf X variables. Please refer to the background chapter for further details about the meaning of the variables. The User can choice:

• List->Volume

• List->Surface

• List->Other

• List->No GRID descr.

For example the output of the List->No GRID descr. command looks like this:

13.3. List->Activity

This commands produce the display of the Y variable/s on the main text window. These variables must have been imported previously with the File->Import->Activity... command.

The output of this command looks like this:

Every Y variable is presented in a separated column. Up to 4 columns can be imported and so shown.

13.4. List->PCA scores

This commands produce the display of the PCA scores on the main text window. Since the scores provide a simplified description of objects, this output can be useful for exporting the result of the PCA analysis to series design programs, etc...

The output produced by this command looks like that: