Sanitizing SMILES removes chirality information

[tianyu-lu]

On this line of sample_space(), chirality information of origin_smiles is removed. The output is then unsuitable as input to a chirality-aware ML model, e.g. to distinguish L vs. D amino acids which are important in models of binding affinity. Could the option to skip this sanitization step be provided to the user?

PS: Great code base and beautiful visualizations! We're finding it very useful in explaining our Gaussian Process models. The future of SAR ←→ ML looks exciting.

[whitead]

Hi @tianyu-lu. Yup good find. I think we need to split that function to be either canonicalize or sanitize. Will fix this shortly.

[whitead]

@tianyu-lu check-out the latest pre-release on pip, which should fix your problem.