From 3ff066317dbbd63121876bc6be862da52f18ceea Mon Sep 17 00:00:00 2001 From: Swapnil alone tensor Date: Mon, 16 Feb 2026 14:55:09 -0800 Subject: [PATCH] Dockerize repo and updated readme for instructions --- Dockerfile | 53 ++ README.md | 47 + pyproject.toml | 32 +- pyproject_poetry.toml | 29 + uv.lock | 2046 +++++++++++++++++++++++++++++++++++++++++ 5 files changed, 2186 insertions(+), 21 deletions(-) create mode 100644 Dockerfile create mode 100644 pyproject_poetry.toml create mode 100644 uv.lock diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 0000000..25e47ce --- /dev/null +++ b/Dockerfile @@ -0,0 +1,53 @@ +# syntax=docker/dockerfile:1.6 + +############################ +# Builder: install deps with uv +############################ +FROM python:3.11-slim AS builder + +# System deps (add more if you need: git, build-essential, etc.) +RUN apt-get update && apt-get install -y --no-install-recommends \ + ca-certificates \ + git \ + build-essential \ + && rm -rf /var/lib/apt/lists/* + + +WORKDIR /app + +# Install uv +# (uv is a single binary; pip install also works, but this is usually faster/cleaner) +RUN pip install --no-cache-dir uv + +# Copy only dependency metadata first for better layer caching +COPY pyproject.toml ./ +# If you have a lockfile, copy it too: +COPY uv.lock ./ + +# Create a virtualenv and sync deps from lockfile +# --frozen: fail if lockfile doesn't match pyproject +RUN uv venv /opt/venv && \ + . /opt/venv/bin/activate && \ + uv sync --active --frozen --no-dev + +############################ +# Runtime: copy venv + code +############################ +FROM python:3.11-slim AS runtime + +ENV VIRTUAL_ENV=/opt/venv +ENV PATH="/opt/venv/bin:$PATH" +ENV PYTHONUNBUFFERED=1 +WORKDIR /app + +# Copy venv from builder +COPY --from=builder /opt/venv /opt/venv + +# Copy repo contents +COPY . /app + +# Make sure imports work from repo root +ENV PYTHONPATH=/app + +# Default help +CMD ["python", "-c", "print('Container ready. Try: python scripts/measure_similarity.py')"] diff --git a/README.md b/README.md index 85122e5..c4f6f81 100644 --- a/README.md +++ b/README.md @@ -203,3 +203,50 @@ The following table provides an overview of all scripts in the `scripts/` folder 6. **ResNet** - He, K., Zhang, X., Ren, S., & Sun, J. (2016). Deep Residual Learning for Image Recognition. *Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition (CVPR)*, 770-778. https://doi.org/10.1109/CVPR.2016.90 7. **Foldseek** - van Kempen, M., Kim, S.S., Tumescheit, C., Mirdita, M., Lee, J., Gilchrist, C.L.M., Söding, J., & Steinegger, M. (2024). Fast and accurate protein structure search with Foldseek. *Nature Biotechnology*, 42, 243–246. https://doi.org/10.1038/s41587-023-01773-0 + + +# Docker Guide (uv based) + +This repo is dockerized to run scripts under `/scripts` (e.g. measure_similarity.py, create_proteograms.py etc.) + +## Prerequisites +- Docker installed +- `uv.lock` present in repo root (recommended for reproducible builds) + +--- + +## Build the Docker image + +From the repo root (the folder that contains `Dockerfile`, `pyproject.toml`, `uv.lock`): + +``` +sudo docker build -t proteogram:dev . +``` + +## Verify the image + +Verify Python and package import +``` +docker run --rm proteogram:dev python -c "import proteogram; print('import ok')" +``` + +Verify scripts inside the container +``` +docker run --rm proteogram:dev python scripts/measure_similarity.py +``` + +Interactively login to container and inspect the contents to see expected files. +``` +docker run --rm -it proteogram:dev bash +``` + +### Mount the datasets +Note: `-v` bind mounts are applied **only at container run time**. The data is +not stored in the image and will not be present unless you start the container +with the `-v` flag. +``` +sudo docker run --rm -it \ + -v "$(pwd)/scripts/data/pdbstyle-2.08:/app/scripts/data/pdbstyle-2.08" \ + proteogram:dev \ + bash +``` \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index cc3ff5f..ee1a230 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,38 +1,28 @@ [project] name = "proteogram" -version = "0.1.0" -description = "Protein structure to image - manipulation and analysis." +version = "0.0.3" +description = "Protein structure to image manipulation and analysis." requires-python = ">=3.11" -dependencies = [ - "biopython~=1.8", - "kmeans-pytorch~=0.3", - "matplotlib~=3.10", - "MDAnalysis[analysis,extra_formats,parallel]==2.10.0", - "numpy~=1.26", - "openmm~=8.4", - "pandas~=3.0", - "pdbfixer @ git+https://github.com/openmm/pdbfixer@94cfa4c", - "pillow~=12.1", - "torch~=2.2", - "torchvision~=0.17", - "tqdm~=4.67", -] +dynamic = ["dependencies"] + +[tool.setuptools.dynamic] +dependencies = {file = ["requirements.txt"]} [project.optional-dependencies] +cuda12 = [ + "nvidia-cuda-nvcc-cu12==12.9.86", + "openmm-cuda-12==8.4.0.post2" +] test = ["pytest", "pytest-cov"] notebook = [ "jupyterlab>=4.2.5", "nglview>=3.1.4", "rcsbsearchapi>=1.5.1" ] -cuda12 = [ - "nvidia-cuda-nvcc-cu12", - "openmm-cuda-12~=8.4" -] [tool.setuptools.packages.find] # Exclude patterns should match the full package name -exclude = ["assets","notebooks", "scripts", "tmp"] +exclude = ["assets", "paper", "notebooks", "scripts", "tmp"] [build-system] requires = ["setuptools>=61.0"] diff --git a/pyproject_poetry.toml b/pyproject_poetry.toml new file mode 100644 index 0000000..7b99c1f --- /dev/null +++ b/pyproject_poetry.toml @@ -0,0 +1,29 @@ +[tool.poetry] +name = "proteogram" +version = "0.0.2" +description = "Protein structure to image manipulation and analysis." +authors = ["Micheleen Harris"] +license = "LICENSE" +readme = "README.md" + 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