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PDB-REDO / alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.
https://alphafill.eu
BSD 2-Clause "Simplified" License
89 stars 16 forks source link

requirements: issues with setup #9

Closed ccbiozhaw closed 1 year ago

ccbiozhaw commented 2 years ago

Hoi,

my coworker and I are struggling to get alphafill set up in the first place. This is the error warning we are stuck with:

image

would it be possible to just have a docker image that we can pull with all requirements set up?

thanks

drlemmus commented 1 year ago

Such a docker image would be a no-go. We are working on a feature that lets you run alphafill through alphafill.eu so you have no need for a local installation. That said, the installation procedure should be more streamlined by now so please have another go.

steff1088 commented 1 year ago

I second the docker image would make the installation much easier and more accessible to users with less computational skills. The list of dependencies to install it locally is a nightmare currently.

mhekkel commented 1 year ago

I second the docker image would make the installation much easier and more accessible to users with less computational skills. The list of dependencies to install it locally is a nightmare currently.

Feel free to contribute such a docker image yourself. Would be very much appreciated. But if you do, keep in mind you need to keep this docker image up to date as well.

huiwenke commented 1 year ago

Here is an available docker image for v1.2.1: https://hub.docker.com/r/230218818/alphafill