OEMolRecord¶
OEMolRecord
is a specialized
OERecord
with some extra methods
for handling molecules. The presence of convenience methods for handling
molecules is the only difference between an
OEMolRecord
and an
OERecord
. The
underlying representation is identical, and either class can be copy-constructed
from the other with no loss of information.
The following example shows how an OEMolRecord can be used, and illustrates that OEMolRecords are just OERecords with some additional methods.
Conformer data on records¶
OEMolRecord
also has methods for managing data
for conformers. Each conformer of a molecule can get its own record to store
conformer-specific data onto.