1. Python

This section documents the Python portion of the library. There are these important packages under the main molpher package:

  1. molpher.core

    This is the package meant to be used by external scripts and applications. It contains a feature rich API with data structures and constructs that are more Python-like and easy to use.

  2. molpher.algorithms

    This package contains implementations of complete chemical space exploration algorithms. They are each located within their own subpackage with a run module that is used to set up and initiate the exploration.

  3. molpher.swig_wrappers

    Contents of this package are automatically generated from the C++ interface. Unlike the facilities under molpher.core, these are not intended for general use, but are used internally as a base for the constructs in molpher.core. However, they closely follow the C++ API so if you want to use the library from C++, you can get some idea on the data structures available from there as well.

There is also the molpher.examples package which contains runnable scripts that were discussed in the Tutorial.