Usage and Examples

To facilitate flexible use of the E3FP package, we provide multiple interfaces for performing the same tasks. We have organized these below in the order in which we expect them to be most of use to the average user.

Sections

• Configuration
  • Loading Default Parameters
  • Parsing User-Provided Parameters
  • Converting Parameters to Argument Dicts
• Command Line Interface
  • Conformer Generation CLI
  • Fingerprinting CLI
• Pipeline Methods
  • Generating Conformers from SMILES
  • Generating Fingerprints from Conformers
  • Generating Fingerprints from SMILES
  • Parallel Fingerprinting
• Using Fingerprints
  • Fingerprints
  • Fingerprint Storage
  • Fingerprint Comparison