Using the library

This section explains most of the functionality available in the library. It contains notes on how to Installation it and an extensive Tutorial.

Note

In this documentation, we currently only describe the Python portion of the library. The C++ portion is in preparation. However, the Python API tightly follows it so most of the concepts described here can be easily applied in C++ as well.

• 1. Installation
  • 1.1. Installation with Anaconda
  • 1.2. Building and Installing from Source – Linux
• 2. Tutorial
  • 2.1. Molecular Morphing Basics
  • 2.2. Implementing Chemical Space Exploration with Molecular Morphing
  • 2.3. Exploration Algorithms Implemented in Molpher-lib
  • 2.4. Advanced Topics