yigbt / deepFPlearn

Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
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smaller image sizes #5

Open bernt-matthias opened 3 years ago

bernt-matthias commented 3 years ago

The tensorflow image (which is the base image for our container) https://github.com/tensorflow/tensorflow/blob/master/tensorflow/tools/dockerfiles/dockerfiles/gpu.Dockerfile already contains python 3 https://github.com/tensorflow/tensorflow/blob/e0c681c5c738d8898fd698fc9d27e31c1471b993/tensorflow/tools/dockerfiles/dockerfiles/gpu.Dockerfile#L78 and tensorflow https://github.com/tensorflow/tensorflow/blob/e0c681c5c738d8898fd698fc9d27e31c1471b993/tensorflow/tools/dockerfiles/dockerfiles/gpu.Dockerfile#L98

In our docker file we install python3 https://github.com/yigbt/deepFPlearn/blob/e8f60c4251a4e2252ec094be948742f5523b4224/singularity_container/environment.yml#L7 and tensorflow https://github.com/yigbt/deepFPlearn/blob/e8f60c4251a4e2252ec094be948742f5523b4224/singularity_container/environment.yml#L12 including all their dependencies.

We should avoid this.

I guess easiest would be use pip instead of conda to get the additional dependencies. For instance by defining the requirements in https://github.com/yigbt/deepFPlearn/blob/master/setup.py and just pip install deepFPlearn.

bernt-matthias commented 3 years ago

Was reading a bit more, the linked repo already allows for custom extension of the docker files:

https://github.com/tensorflow/tensorflow/blob/master/tensorflow/tools/dockerfiles/README.md#contributing