DeepDrug3D / Git / Commit [b623ff]

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Commit [b623ff]

Initial commit

Authored by: Amanda-D 2025-04-19

Browse code at this revision

Parent: [cf23fb]

Child: [554282]

added	.gitignore
added	DataGeneration/build_grid.py
added	DataGeneration/dligand-linux
added	DataGeneration/dummy_mol2.mol2
added	DataGeneration/environment.yml
added	DataGeneration/example.pdb
added	DataGeneration/example_aux.txt
added	DataGeneration/fort.21_drug
added	DataGeneration/visulization.py
added	DataGeneration/voxelization.py
added	LICENSE
added	Learning/example.h5
added	Learning/labels
added	Learning/load_data.py
added	Learning/model.py
added	Learning/predict.py
added	Learning/train.py
added	README.md
added	image/1a2sA.png
added	image/eg_grid.png

.gitignore Diff Switch to side-by-side view

DataGeneration/build_grid.py Diff Switch to side-by-side view

DataGeneration/dligand-linux

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DataGeneration/dummy_mol2.mol2 Diff Switch to side-by-side view

DataGeneration/environment.yml Diff Switch to side-by-side view

DataGeneration/example.pdb Diff Switch to side-by-side view

DataGeneration/example_aux.txt Diff Switch to side-by-side view

DataGeneration/fort.21_drug Diff Switch to side-by-side view

DataGeneration/visulization.py Diff Switch to side-by-side view

DataGeneration/voxelization.py Diff Switch to side-by-side view

LICENSE Diff Switch to side-by-side view

Learning/example.h5

Binary file was added.

Learning/labels Diff Switch to side-by-side view

Learning/load_data.py Diff Switch to side-by-side view

Learning/model.py Diff Switch to side-by-side view

Learning/predict.py Diff Switch to side-by-side view

Learning/train.py Diff Switch to side-by-side view

README.md Diff Switch to side-by-side view

image/1a2sA.png

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image/eg_grid.png

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