Adding conda environment.yml

environment.yml

@@ -0,0 +1,28 @@
+name: chemprop
+
+channels:
+  - conda-forge
+  - pytorch
+  - rdkit
+
+dependencies:
+  - python>=3.6
+  - flask>=1.1.2
+  - gunicorn>=20.0.4
+  - hyperopt>=0.2.3
+  - matplotlib>=3.1.3
+  - numpy>=1.18.1
+  - pandas>=1.0.3
+  - pandas-flavor>=0.2.0
+  - pip>=20.0.2
+  - pytorch>=1.4.0
+  - rdkit>=2020.03.1.0
+  - scikit-learn>=0.22.2.post1
+  - scipy>=1.4.1
+  - tensorboardX>=2.0
+  - tensorflow>=1.13.1
+  - torchvision>=0.5.0
+  - tqdm>=4.45.0
+  - pip:
+    - typed-argument-parser>=1.5.2
+    - git+https://github.com/bp-kelley/descriptastorus