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AmberPrep

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History: 28 commits

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Fix PLUMED: use API for plumed.dat check and preview (avoid cache); add update note on Protein Loading

b6ccbfe 2 months ago

amberprep
Fix PLUMED: use API for plumed.dat check and preview (avoid cache); add update note on Protein Loading 2 months ago
.dockerignore

407 Bytes
Sync with development: Dockerfile (meeko, vina, openbabel, PYTHONPATH), amberflow package, .gitignore. Exclude Test/ (binary .ncrst not allowed on HF Hub). 4 months ago
.gitattributes

1.52 kB
initial commit 7 months ago
.gitignore

556 Bytes
Sync with development: Dockerfile (meeko, vina, openbabel, PYTHONPATH), amberflow package, .gitignore. Exclude Test/ (binary .ncrst not allowed on HF Hub). 4 months ago
Dockerfile

2.11 kB
Fix: Use autodock-vina 1.1.2 from bioconda, add prody and numpy<2.0 deps 4 months ago
README.md

11.3 kB
Rename project from AmberFlow to AmberPrep 4 months ago
SETUP_STEPS.md

3.51 kB
Sync with development: Dockerfile (meeko, vina, openbabel, PYTHONPATH), amberflow package, .gitignore. Exclude Test/ (binary .ncrst not allowed on HF Hub). 4 months ago
start_web_server.py

291 Bytes
Rename project from AmberFlow to AmberPrep 4 months ago