Kekulized QM9

[nshervt]

I was wondering if the qm9 dataset can be loaded with the molecules Kekulized or should I simply turn smiles to mol and kekulize it and extract data from that kekulized smiles? Thanks!

[corochann]

Each Preprocessor have kekulize option.

• https://github.com/chainer/chainer-chemistry/blob/56e83dedb5de9dc9eb08ebf292be9ba76a4883ba/chainer_chemistry/dataset/preprocessors/nfp_preprocessor.py#L28

So when you call get_qm9 method, you can pass preprocessor which is instantiated with kekulize=True

• https://github.com/chainer/chainer-chemistry/blob/master/examples/qm9/train_qm9.py#L107-L113

[nshervt]

Thanks!