Closed pmaen closed 1 year ago
One line in the input.py prevents Reinventto use config files in different directories and with different file names, which among other things makes tutorials like this one (https://github.com/MolecularAI/ReinventCommunity/blob/d9fa00faaccb5bf40913d21250aac1dde52cdad7/notebooks/Complete_Use-Case-DRD2_Demo.ipynb) impossible without changing the code by hand. https://github.com/MolecularAI/Reinvent/blob/b7324d222a49d18b08335a01649abdb0ac66a734/input.py#L11
input.py
Reinvent
Sorry for the very late reply but I have taken over the project just recently.
Yes, you are right. We are currently reworking in how REINVENT will work in the future so we will also fix this.
One line in the
input.py
preventsReinvent
to use config files in different directories and with different file names, which among other things makes tutorials like this one (https://github.com/MolecularAI/ReinventCommunity/blob/d9fa00faaccb5bf40913d21250aac1dde52cdad7/notebooks/Complete_Use-Case-DRD2_Demo.ipynb) impossible without changing the code by hand. https://github.com/MolecularAI/Reinvent/blob/b7324d222a49d18b08335a01649abdb0ac66a734/input.py#L11