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ersilia-os / eos3ae6

Holistic molecular descriptors for scaffold hopping
GNU General Public License v3.0
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Incorrect dockerfile? #12

Closed miquelduranfrigola closed 6 months ago

miquelduranfrigola commented 6 months ago

Hello @DhanshreeA I don't know why the dockerfile in the model repo is this one: https://github.com/ersilia-os/eos3ae6/blob/main/Dockerfile

DhanshreeA commented 6 months ago

This was an oversight on my part. This is happening because when the V2 build fails and we attempt the V1 build, at that point Dockerfile contains the build instructions, and Dockerfile_legacy contains the conda environment installs. When we place the V1 Dockerfile within the repo, the script overwrites Dockerfile_legacy with the V2 build Dockerfile. This isn't the only model where this is happening then, it will be 11 other models that got built the old way. I'll fix this ASAP.

DhanshreeA commented 6 months ago

This is now fixed - correct Dockerfile has been restored, and the workflows have been updated.