schrodinger.livedesign.registration module¶

Collection of functions intended as bbchem web endpoints.

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