get_structure#

biotite.structure.io.mol.get_structure(mol_file, record_name=None)[source]#

Get an AtomArray from the MOL file.

Ths function is a thin wrapper around MOLFile.get_structure().

Parameters:
mol_fileMOLFile or SDFile or SDRecord

The file.

record_namestr, optional

Has only an effect when mol_file is a SDFile. The name of the record in the SD file. By default, the first record is used.

Returns:
arrayAtomArray

This AtomArray contains the optional charge annotation and has an associated BondList. All other annotation categories, except element are empty.