W10 environment creation

[agiani99]

Hi all,
I have real problems in creating the environment as the conflicts are overwhelming.
Any W10 simplified environment.yml to suggest?

[RPirie96]

Hi,

apologies for this - we made the file a while ago so it may now be out of date. I did test it on W11 at the time and it worked ok, not sure about W10! I'll update it this week, but in the meantime I think the only additional packages you'd need on top of a python installation is RDKit (https://www.rdkit.org/docs/Install.html), and possibly numpy, pandas and Scipy if you're not using the anaconda distribution.

[RPirie96]

have added a new paired back env file that should hopefully work :)