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 optionalcharge
annotation and has an associatedBondList
. All other annotation categories, exceptelement
are empty.