Initial commit: FlowDock pipeline configured for WES execution

2026-03-16 15:23:29 +01:00
commit a3ffec6a07
116 changed files with 16139 additions and 0 deletions
--- a/setup.py
+++ b/setup.py
@@ -0,0 +1,21 @@
+#!/usr/bin/env python
+
+from setuptools import find_packages, setup
+
+setup(
+    name="FlowDock",
+    version="0.0.2",
+    description="Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction",
+    author="",
+    author_email="",
+    url="https://github.com/BioinfoMachineLearning/FlowDock",
+    install_requires=["lightning", "hydra-core"],
+    packages=find_packages(),
+    # use this to customize global commands available in the terminal after installing the package
+    entry_points={
+        "console_scripts": [
+            "train_command = flowdock.train:main",
+            "eval_command = flowdock.eval:main",
+        ]
+    },
+)