schrodinger.livedesign.full_entity_registration module

Control the import of entities in LiveDesign.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.livedesign.full_entity_registration.create_registration_data(monomer_mol: Mol, bio_class: EntityClass, registered_children: List[RegistrationData], options: Optional[RegistrationOptions], polymer_label: str = None) → RegistrationData

Create a RegistrationData object for the provided monomeric or atomistic mol.

schrodinger.livedesign.full_entity_registration.get_reg_data_in_post_order(entity_tree: EntityTree, options: Optional[RegistrationOptions]) → Iterator[RegistrationData]

Given an entity tree, yield RegistrationData in post-order traversal. Collapses duplicates when necessary.

schrodinger.livedesign.full_entity_registration.get_registration_data(input_data: str, input_format: Format, options: RegistrationOptions) → List[RegistrationData]

Runs through the registration pipeline for the compound provided in the input data, which includes the preprocessor and canonicalization.

Parameters:

• data – input text string to be deserialized into RDKit mols

• options – registration options