Cross referencing CSP structures with observed structures

The script, utilities/csp/csp_cross_reference/ may be used to cross reference CSP structures with observed structures. - Cross reference CSP structures with a database of observed structures

Cross referencing identifies observed structures which are similar to predicted structures in the CSP database. Information about the most similar observed structure is recorded in the CSP database. Similarity is determined by the number of molecules matched and RMSD calculated by packing similarity.

positional arguments:

landscape_database: The URL of a landscape database server.

csp_structure_database: A Crystal structure database of CSP structures (.csdsqlx).

observed_structure_database: A Crystal structure database (defaulting to The CSD)

usage examples:

python http://my.landscape.server:12345 wonder_drug.csdsqlx

This will cross reference all structures in the CSP database “wonder_drug” with observed structures in the CSD.