schrodinger.livedesign.registration module¶

Collection of functions intended as bbchem web endpoints.

class schrodinger.livedesign.registration.RegistrationData(serialized_rdmol, entity_class, deduplication_hash, display_string, input_string, input_property_data, computed_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

deduplication_hash: str¶: Alias for field number 2

display_string: str¶: Alias for field number 3

input_string: Optional[str]¶: Alias for field number 4

input_property_data: Optional[Dict]¶: Alias for field number 5

computed_data: Optional[Dict]¶: Alias for field number 6

child_data: Optional[Dict]¶: Alias for field number 7

to_deprecate_sdf: Optional[str]¶: Alias for field number 8

to_deprecate_no_stereo_hash: Optional[str]¶: Alias for field number 9

__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, fasta_single_entity_mapping)¶

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

fasta_single_entity_mapping: Optional[Dict]¶: Alias for field number 3

__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_data_blocks(data: str, input_format: schrodinger.rdkit_extensions.Format, options: schrodinger.livedesign.registration.RegistrationOptions)¶

Iterates across serialized formats, yielding a single data block at a time. Currently only supports iterating across SD files; other formats are returned as a single block.

Parameters

data – input text string
input_format – input format of the data
options – registration options

Returns

an iterator of data blocks

schrodinger.livedesign.registration.get_registration_data(input_data: str, input_format: schrodinger.rdkit_extensions.Format, options: schrodinger.livedesign.registration.RegistrationOptions) → Iterator[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 – registration options

schrodinger.livedesign.registration.to_binary(mol: rdkit.Chem.rdchem.Mol) → str¶

Parameters: mol – rdkit mol
Returns: base64 encoded binary string of the mol