Stereochemistry

[yuhuafang]

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]

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.