Support for input files of generated molecules

[chrisjryan-roivant]

I would like to use Guacamol to benchmark 3rd party products for generative chemistry. I realize that some default Guacamol benchmarks may be unsuitable for this, such as those that measure training data distributions (which we cannot see) against generated molecule distributions. However, we’d still like to do our best evaluating these tools in the Guacamol framework.

Do you have any advice around this? I have explored usage of Guacamol as a Python library that integrates with my generative code, but these 3rd party tools instead typically yield molecules via web browser interfaces or minimal web APIs. Would it be best for me to create Python subroutines that can mock molecule generation for Guacamol, but are really reading from a file containing molecules generated by these tools? Or are there other options you suggest? Many thanks in advance!