Still rather experimental implementation of fragmentation in FeOs. Works with calling the Python API of rdkit and is therefore only available in the Python interface. Some open questions:
should this be implemented directly on the level of PcSaftParameters or rather for ChemicalRecord?
How to store parameters (hard-coded?, passed as argument?). Somewhat obsolete if we generate ChemicalRecords first.
How to maintain extensibility to further developments (GC-kij, Vector-GC) that would not work seemlessly with ChemicalRecords
Still rather experimental implementation of fragmentation in FeOs. Works with calling the Python API of rdkit and is therefore only available in the Python interface. Some open questions:
PcSaftParametersor rather forChemicalRecord?ChemicalRecords first.ChemicalRecords