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