schrodinger.application.phase.packages.conformer_storage module

Support for serialization of “multiconformer structures”.

class schrodinger.application.phase.packages.conformer_storage.Format(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

COMPACT = 'compact'
LOSSLESS = 'lossless'
schrodinger.application.phase.packages.conformer_storage.serialize_lossless(conformers, keep_properties=False, deflate=True)

Serializes conformers to be deserialized by deserialize_lossless().

Parameters

  • conformers (list(structure.Structure)) – List of conformer structures.

  • keep_properties (bool) – Keep properties that would be discarded otherwise.

  • deflate (bool) – Deflate using zlib?

Returns

Serialized conformers.

Return type

str

schrodinger.application.phase.packages.conformer_storage.deserialize_lossless(data, inflate=True)

Deserializes conformers serialized by serialize_lossless().

Parameters

  • data (str) – Serialized conformers.

  • inflate (bool) – Decompress using zlib?

Returns

Conformer structures.

Return type

list(structure.Structure)

schrodinger.application.phase.packages.conformer_storage.serialize_compact(conformers, keep_properties=False, deflate=True)

Serializes conformers using approach from PHASE-2096.

Parameters

  • conformers (list(structure.Structure)) – List of conformer structures.

  • keep_properties (bool) – Keep properties that would be discarded otherwise.

  • deflate (bool) – Deflate using zlib?

Returns

Serialized conformers.

Return type

str

schrodinger.application.phase.packages.conformer_storage.deserialize_compact(data, inflate=True)

Deserializes conformers serialized by serialize_compact.

Parameters

  • data (str) – Serialized conformers.

  • inflate (bool) – Decompress using zlib?

Returns

Conformer structures.

Return type

list(structure.Structure)

schrodinger.application.phase.packages.conformer_storage.get_api(fmt, keep_properties=False, compress=True)

Returns conformer serializer/deserializer for format fmt.

Parameters

  • fmt (Format) – Desired data format.

  • keep_properties (bool) – Keep properties that would be discarded otherwise.

  • compress (bool) – Apply zlib compression.

Returns

Couple of callables to serialize/deserialize conformers.

Return type

(iterable(structure.Structure) -> str, str -> list(structure.Structure))