fixing env

pyproject.toml

@@ -1,44 +0,0 @@
-[project]
-name = "ProtoBind-Diff"
-version = "0.1.0"
-description = "ProtoBind-Diff: A Structure-Free Diffusion Language Model for Protein Sequence-Conditioned Ligand Design"
-readme = "README.md"
-requires-python = ">=3.10,<3.13"
-license = "MIT AND (Apache-2.0 OR BSD-2-Clause)"
-authors = [
-  { name = "Lukia Mistryukova", email = "lukiia.mistriukova@gero.ai" },
-    { name = "Vladimir Manuilov", email = "vladimir.manuylov@gero.ai" },
-    { name = "Konstantin Avchaciov", email = "ka@gero.ai" },
-    { name = "Peter Fedichev", email = "pf@gero.ai" },
-]
-dependencies = [
-    "torch>=2.2",
-    "numpy>=1.26,<2.0",
-    "lightning>=2.3.0",
-    "rdkit>=2024.3.2",
-    "requests==2.32.3",
-    "pandas>=2.2.2",
-    "PyYAML>=6.0",
-    "scipy>=1.13.0",
-    "scikit-learn>=1.1.0",
-    "fair-esm==2.0.0",
-    "biopython>=1.80",
-    "pysmilesutils @ git+https://github.com/MolecularAI/pysmilesutils.git",
-    "FPSim2==0.5.2",
-    "huggingface_hub",
-    "einops==0.8.0",
-    "easydict>=1.11",
-    "tensorboard>=2.14.0",
-    "rich>=13.5.0"
-]
-
-[project.scripts]
-protobind-train = "protobind_diff.train:main"
-protobind-infer = "protobind_diff.esm_inference:main"
-
-[build-system]
-requires = ["setuptools>=61.0"]
-build-backend = "setuptools.build_meta"
-
-[tool.setuptools.packages.find]
-include = ["protobind_diff"]

requirements.txt

@@ -0,0 +1,19 @@
+torch>=2.2
+numpy>=1.26,<2.0
+lightning>=2.3.0
+rdkit>=2024.3.2
+requests==2.32.3
+pandas>=2.2.2
+PyYAML>=6.0
+scipy>=1.13.0
+scikit-learn>=1.1.0
+fair-esm==2.0.0
+biopython>=1.80
+pysmilesutils @ git+https://github.com/MolecularAI/pysmilesutils.git
+FPSim2==0.5.2
+huggingface_hub
+einops==0.8.0
+easydict>=1.11
+tensorboard>=2.14.0
+rich>=13.5.0
+gradio>=4.0