Closed johannespostler closed 12 years ago
My current dictionary.py:
'MoleculeSpeciesID':'Molecule.id', 'MoleculeMolecularWeight':'Molecule.mass', 'MoleculeInchi':'Molecule.inchi', 'MoleculeChemicalName':'Molecule.chemical_formula', 'MoleculeCASRegistryNumber':'Molecule.cas', 'MoleculeIonCharge':'Molecule.ioncharge',
All of the values make it into the XSAMS file, except for the CAS-number. Any ideas?
fixed
My current dictionary.py:
'MoleculeSpeciesID':'Molecule.id', 'MoleculeMolecularWeight':'Molecule.mass', 'MoleculeInchi':'Molecule.inchi', 'MoleculeChemicalName':'Molecule.chemical_formula', 'MoleculeCASRegistryNumber':'Molecule.cas', 'MoleculeIonCharge':'Molecule.ioncharge',
All of the values make it into the XSAMS file, except for the CAS-number. Any ideas?