7. Examples

This section contains a series of examples that demonstrate how to use the package to parametrize ligands. These examples will teach you the basics of how to use the package, and how to modify the default behavior to suit your needs.

Currently, the following examples are available:

Basic Use Cases Utilizing Recipes:

• 7.1. Example 01: LazyLigand
  • 7.1.1. Learning Outcomes:
  • 7.1.2. Files
  • 7.1.3. Tutorial
  • 7.1.4. Full code
• 7.2. Example 02: FreeLigand
  • 7.2.1. Learning Outcomes:
  • 7.2.2. Files
  • 7.2.3. Tutorial
  • 7.2.4. Full code
• 7.3. Example 03: Utilizing Step Modifications
  • 7.3.1. Learning Outcomes:
  • 7.3.2. Files
  • 7.3.3. Tutorial
  • 7.3.4. Full code
• 7.4. Example 04: Building Systems from SMILES
  • 7.4.1. Learning Outcomes:
  • 7.4.2. Files
  • 7.4.3. Tutorial
  • 7.4.4. Full code
• 7.5. Extracting from SDF
• 7.6. Creating New Recipes
  • 7.6.1. Building from Scratch for One Time Use
  • 7.6.2. Building from Scratch for Reuse