explicitHydrogenConfiguration¶
- explicitHydrogenConfiguration(configuration)¶
Return a configuration with explicit hydrogens converted from united atoms.
- Parameters:
configuration (MoleculeConfiguration | BulkConfiguration) – Configuration with united atoms.
- Returns:
The new configuration with explicit hydrogens.
- Return type:
Notes¶
This method converts a united atom configuration to an all-atom or explicit hydrogen configuration. Hydrogen atoms are placed back onto the molecule by using hydrogen passivation on the united atom configuration.
The explicitHydrogenConfiguration() function takes a configuration with united atoms as
input. All united atoms in the configuration are returned to their explicit hydrogen
representation. The configuration can be returned to the united atom representation by using the
unitedAtomsConfiguration() function.