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molecularsets / moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
https://arxiv.org/abs/1811.12823
MIT License
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Stereochemistry #78

Open yuhuafang opened 4 years ago

yuhuafang commented 4 years ago

I'm wondering if anyone can help me with this but SMILE strings with stereochemistry seem to be not processable in this model. These strings include ones with "/" "\" or "@"

Thank you

Joshua

danpol commented 4 years ago

Hi, @yuhuafang! We do not specify the stereochemistry of compounds in the dataset since none of the metrics take stereochemistry into account. However, you can obtain a dataset with stereochemistry by running prepare_dataset.py script with --isomeric option.