schrodinger.livedesign.registration module¶
Collection of functions intended as bbchem web endpoints.
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.livedesign.registration.RegistrationData(serialized_rdmol, entity_class, requested_hash, display_string, computed_data, property_data, child_data, to_deprecate_sdf, to_deprecate_no_stereo_hash)¶
Bases:
tuple
- serialized_rdmol: str¶
Alias for field number 0
- entity_class: schrodinger.livedesign.entity_type.EntityClass¶
Alias for field number 1
- requested_hash: str¶
Alias for field number 2
- display_string: str¶
Alias for field number 3
- computed_data: Optional[Dict]¶
Alias for field number 4
- property_data: Optional[Dict]¶
Alias for field number 5
- child_data: Optional[Dict]¶
Alias for field number 6
- to_deprecate_sdf: Optional[str]¶
Alias for field number 7
- to_deprecate_no_stereo_hash: Optional[str]¶
Alias for field number 8
- __contains__(key, /)¶
Return key in self.
- __len__()¶
Return len(self).
- count(value, /)¶
Return number of occurrences of value.
- index(value, start=0, stop=9223372036854775807, /)¶
Return first index of value.
Raises ValueError if the value is not present.
- class schrodinger.livedesign.registration.RegistrationOptions(preprocessor_options, hash_scheme, data_field_names)¶
Bases:
tuple
- preprocessor_options: Optional[schrodinger.livedesign.preprocessor.PreprocessorOptions]¶
Alias for field number 0
- hash_scheme: rdkit.Chem.RegistrationHash.HashScheme¶
Alias for field number 1
- data_field_names: Optional[Iterable]¶
Alias for field number 2
- __contains__(key, /)¶
Return key in self.
- __len__()¶
Return len(self).
- count(value, /)¶
Return number of occurrences of value.
- index(value, start=0, stop=9223372036854775807, /)¶
Return first index of value.
Raises ValueError if the value is not present.
- schrodinger.livedesign.registration.get_registration_data(mol: rdkit.Chem.rdchem.Mol, options: schrodinger.livedesign.registration.RegistrationOptions) schrodinger.livedesign.registration.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 – preprocessor options
- schrodinger.livedesign.registration.to_binary(mol: rdkit.Chem.rdchem.Mol) str ¶
- Parameters
mol – rdkit mol
- Returns
base64 encoded binary string of the mol