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Docker fixes and other nice things#7

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steverweber wants to merge 2 commits intodurrantlab:masterfrom
steverweber:master
Open

Docker fixes and other nice things#7
steverweber wants to merge 2 commits intodurrantlab:masterfrom
steverweber:master

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@steverweber steverweber commented Oct 27, 2024

  • fix dockerfile to a versioned miniconda and python version
  • bump rdkit version to resolve undefined symbol _ZN5boost9iostreams4zlib8deflatedE
  • fix mgltools download url
  • add some missing prams to docker example json
  • add example docker json with multithreading enabled
  • prevent fail if missing params prepare_ligand4.py, prepare_receptor4.py, mgl_python

s8weber added 2 commits October 27, 2024 13:19
- bump rdkit version to resolve  undefined symbol _ZN5boost9iostreams4zlib8deflatedE
- add some missing params to docker example json
- add example docker json with multithreading enabled
@steverweber steverweber changed the title Docker fixes Docker fixes and other nice things Nov 1, 2024
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