2. Tutorial

First, this tutorial attempts to introduce the most basic concepts and building blocks of Molpher-lib and shows how the library can be used to search for a chemical space path as an example application. After that, more exploration algorithms that are implemented as part of the library are introduced. Finally, we focus on more advanced topics such as implementing chemical operators or making algorithms more modular with tree operations.

• 2.1. Molecular Morphing Basics
  • 2.1.1. Molecules and Morphing Operators
  • 2.1.2. Creating Morphs in Bulk
  • 2.1.3. Substructure locking
  • 2.1.4. Summary
• 2.2. Implementing Chemical Space Exploration with Molecular Morphing
  • 2.2.1. Creating an Exploration Tree and Setting Morphing Parameters
  • 2.2.2. Morph Generation and Exploration Tree Extension
  • 2.2.3. Summary
• 2.3. Exploration Algorithms Implemented in Molpher-lib
  • 2.3.1. Classic (Original) Algorithm
  • 2.3.2. Bidirectional Algorithm
  • 2.3.3. Anti-decoys Algorithm
  • 2.3.4. Summary
• 2.4. Advanced Topics
  • 2.4.1. Customized Morphing Operators
  • 2.4.2. Tree Operations
  • 2.4.3. Tree Templates and Snapshots
  • 2.4.4. Summary