AmberPrep / Dockerfile

Commit History

Fix: Use autodock-vina 1.1.2 from bioconda, add prody and numpy<2.0 deps
27491d1

hemantn commited on

trigger rebuild
9bb0f89

hemantn commited on

Rename project from AmberFlow to AmberPrep
fa25632

hemantn commited on

Trigger rebuild
8986024

hemantn commited on

Add gemmi for Meeko; fix numpy conflict with PyMOL
0be42fd

hemantn commited on

Fix: use conda-forge::vina (not autodock-vina)
08d4893

hemantn commited on

Trigger rebuild
6273ef6

hemantn commited on

Docker: use Miniforge instead of Miniconda to fix Anaconda ToS CI failures
1c8d468

hemantn commited on

Sync with development: Dockerfile (meeko, vina, openbabel, PYTHONPATH), amberflow package, .gitignore. Exclude Test/ (binary .ncrst not allowed on HF Hub).
cde5d27

hemantn commited on

permission access added
0cfc367

hemantn commited on

pymol compatibility issue resolved
eaa0f3c

hemantn commited on

timeout command removed from docker file
1c33579

hemantn commited on

Accept conda Terms of Service for build
e5b2f14

hemantn commited on

Fix system dependencies for Debian Trixie compatibility
939d400

hemantn commited on

Fix conda installation for ambertools and pymol
03f79eb

hemantn commited on

Deploy AmberFlow to Hugging Face Spaces
cc7c981

hemantn commited on