Introduction

The Szmap TK provides simple access to SZMAP functionality for calculating solvent thermodynamic properties near molecular surfaces.

Licenses

To perform calculations with Szmap TK you will need to obtain a license file for szmaptk and oechem from OpenEye Scientific Software (sales@eyesopen.com). If you wish to incorporate additional OpenEye functionality into software you develop, other licenses may also be required.

The license file should be in a file pointed to by the OE_LICENSE environment variable. On Windows, the environment variables can be set under the system Control Panel.

This manual is to familiarize the user with Szmap TK functionality. It does not provide an explanation of basic OEChem classes and functions. Therefore reading the OEChem TK manual beforehand is highly recommended.

Another source of information is the “OpenEye SZMAP” manual, which describes the szmap and gameplan applications and associated utilities, along with the theory behind SZMAP.

Finally, the “OpenEye Zap” manual is a good source of information on the theory and practice of Poisson-Boltzmann calculations.

How to use the toolkit

At the beginning of most Python programs, functionality that resides in other files is imported with the import statement. Built-in modules are usually imported like the following:

import os, sys

Szmap TK resides in the openeye module and is routinely imported as:

from openeye import oeszmap