Analyze binding site energies

A program that calculates energies at each ligand atom coordinate.

See also

• OESzmapEngine class

• OESzmapResults class

• OECalcSzmapValue function

• OEIsClashing function

• OEEnsemble namespace

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> python SzmapEnergies.py --help

will generate the following output:

Simple parameter list
 -high_res : If true, increase the number of orientations to 360
 -l : Input ligand coordinates for calculations
 -p : Input protein (or other) context mol

Code

Download code

SzmapEnergies.py

Examples

prompt> python SzmapEnergies.py -l 4std_lig.oeb.gz -p 4std_prot.oeb.gz