aspuru-guzik-group/gphsp

Code to build a probabilistic predictive model for HSP

gphsp's Issues

How to convert Sigma_Profile into array

Thank you very much for sharing your great work.

When I load data files by "pd.read_csv", the datatype of sigma_profile is String.

Could you please guide me how to convert it into Array?
I tried "eval()" function, but it gives the following error:
SyntaxError: invalid syntax

I think "eval()" works when there is a "," between numbers in sigma_profile.

Thank you very much for your help.

gpmol dependency

@beangoben
First of all, thanks for providing model and data in form of a well formatted notebook. It's exciting to see that this good practice is spreading more and more across different fields!

However, I'm currently missing the gpmol dependency, which seems to contain the most integral parts of the analysis. Is it a group-internal python package? If so, would you consider open sourcing it or removing this dependency? With gpmol missing the analysis is neither reproducible, nor is gpHSP open-source as claimed in the paper.