schrodinger.application.livedesign.ld_utils2 module

schrodinger.application.livedesign.ld_utils2.get_sha1(file_path)

Return the SHA1 hash of a specified file. If no file path is provided, return None.

Parameters

file_path (str or None) – the path to a file, or None

Returns

the SHA1 hash of the file located at file_path, or None

Return type

str or None

schrodinger.application.livedesign.ld_utils2.get_round_trip_hash(st)

Return a hash of relevant structure and host data. This will be used to determine whether structures imported from LiveDesign can be exported back to LiveDesign using corporate ID (vs. structure) matching.

Parameters

st (structure.Structure) – a structure

Returns

a hash value related to the provided structure

Return type

str

schrodinger.application.livedesign.ld_utils2.apply_round_trip_hash(st)

Store a structure-dependent hash as a property on this structure.

Parameters

st (structure.Structure) – a structure

schrodinger.application.livedesign.ld_utils2.st_matches_round_trip_hash(st)

Determine whether the supplied structure can be exported again using the stored “round-trip” corporate ID value.

This can only be done if
  1. The structure was originally imported from the same LD host that it

    is not being exported to.

  2. The SMILES/stereochemistry of the structure has not changed since

    being imported.

Parameters

st (structure.Structure) – a structure

Returns

whether the round trip hash value stored on this structure matches a newly-generated hash

Return type

bool

schrodinger.application.livedesign.ld_utils2.safely_set_property(st, key, value)

Set a specified property on a structure. If the supplied value is None, delete the property if it is already defined on the structure if possible.

Raises

ValueError – if this function is asked to delete a permanent property, e.g. a structure title

Parameters

  • st (structure.Structure) – a structure

  • key (str) – a structure property key

  • value (bool or int or float or str or None) – the value to store in the structure property dictionary

schrodinger.application.livedesign.ld_utils2.is_connected(ld_client)
Parameters

ld_client (client.LDClient) – a LiveDesign client instance

Returns

whether the supplied client is connected to LiveDesign

Return type

bool

schrodinger.application.livedesign.ld_utils2.is_sd_dataname(dataname)
Parameters

dataname (str) – a structure property data name

Returns

whether the supplied dataname belongs to the “SD” family

Return type

bool