2. Components

This chapter contains a description of the main classes that can be used in AMSConformers scripts. In each part you can find API specification of a particular component, an explanation of its role in the whole environment and examples of its usage.

• 2.1. Conformers
  • 2.1.1. UniqueConformersCrest
  • 2.1.2. UniqueConformersTFD
  • 2.1.3. UniqueConformersRMSD
  • 2.1.4. UniqueConformersAMS
• 2.2. Generators
  • 2.2.1. RDKitGenerator
  • 2.2.2. CRESTGenerator
  • 2.2.3. MetadynamicsGenerator
  • 2.2.4. MDExpander
  • 2.2.5. GCExpander
• 2.3. ConformerOptimizer