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hesther / espsim

Scoring of shape and ESP similarity with RDKit
MIT License
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Package versions not included in environment.yml file #19

Open noahharrison64 opened 2 years ago

noahharrison64 commented 2 years ago

Trying to install ESPSim locally and conda is taking an age to solve the environment when using the .yml file. It is likely this is due to the .yml file not including specification of the Python or package versions required for a working install. Is it possible to upload a version which contains the dependencies and their versions?

Thanks, Noah

hesther commented 2 years ago

Hi, which system are you working on? I just checked on my Mac, and the environment solves within a second or two using the yaml file (which is rather fast for conda).

I didn't include any version numbers so far, because keeping that consistent between systems can be a bit of a headache. For example, psi4 is currently not available for macOS arm64 (containing the new apple silicon chip) at all, and many other packages are only available in their newest versions for that system, e.g. python itself, so that possible package versions are rather different on new Macs, versus old Macs and Unix and Windows, so there is no easy one-file-fits-all solutions in my opinion.

Would it help to just post one possible versioning here? (Depending on your system, I can make one)

hesther commented 2 years ago

Hi @noahharrison64, after some testing, I found that some systems indeed are extremely slow to solve the environment (and my current laptop wasn't one of them)... I found that specifying the python version is enough to get an acceptable timing for solving the environment (a few seconds). Would you be willing to try again after updating to the newest version of this repo (with an updated environment.yml file)?

noahharrison64 commented 2 years ago

Hi Esther, Sorry for my slow reply too. Thanks for updating. Absolutely will try with the new yaml file and let you know!