MolecularAI / Reinvent

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Use of individual config filenames prevented #50

Closed pmaen closed 1 year ago

pmaen commented 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

halx commented 1 year ago

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.