Commonchem JSON format?

[vfscalfani]

Hi, maybe the common chem JSON format would be useful? Here is an example with RDKit:

mol = Chem.MolFromSmiles("CC1=N[C@H](CS1)C(O)=O")
pprint(json.loads(Chem.rdMolInterchange.MolToJSON(mol)))

output:

{'commonchem': {'version': 10},
 'defaults': {'atom': {'chg': 0,
                       'impHs': 0,
                       'isotope': 0,
                       'nRad': 0,
                       'stereo': 'unspecified',
                       'z': 6},
              'bond': {'bo': 1, 'stereo': 'unspecified'}},
 'molecules': [{'atoms': [{'impHs': 3},
                          {},
                          {'z': 7},
                          {'impHs': 1, 'stereo': 'ccw'},
                          {'impHs': 2},
                          {'z': 16},
                          {},
                          {'impHs': 1, 'z': 8},
                          {'z': 8}],
                'bonds': [{'atoms': [0, 1]},
                          {'atoms': [1, 2], 'bo': 2},
                          {'atoms': [2, 3]},
                          {'atoms': [3, 4]},
                          {'atoms': [4, 5]},
                          {'atoms': [3, 6]},
                          {'atoms': [6, 7]},
                          {'atoms': [6, 8], 'bo': 2},
                          {'atoms': [5, 1]}],
                'extensions': [{'atomRings': [[1, 2, 3, 4, 5]],
                                'cipCodes': [[3, 'S']],
                                'cipRanks': [0, 4, 5, 1, 3, 8, 2, 6, 7],
                                'formatVersion': 2,
                                'name': 'rdkitRepresentation',
                                'toolkitVersion': '2022.09.1'}]}]}

Vin