Add license

Remove "-" from env variable, was causing issues.

LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2023 Michael Plainer, Marcella Toth, Simon Dobers, Hannes Stärk, Gabriele Corso, Jacob Silterra
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

run_utils.py

@@ -13,12 +13,12 @@ ARG_ORDER = ["samples_per_complex", "keep_local_structures", "save_visualisation
 
 
 def set_env_variables():
-    if "DiffDock-Pocket-Dir" not in os.environ:
+    if "DiffDockPocketDir" not in os.environ:
         work_dir = os.path.abspath(os.path.join("../DiffDock-Pocket"))
         if os.path.exists(work_dir):
-            os.environ["DiffDock-Pocket-Dir"] = work_dir
+            os.environ["DiffDockPocketDir"] = work_dir
         else:
-            raise ValueError(f"DiffDock-Pocket-Dir {work_dir} not found")
+            raise ValueError(f"DiffDockPocketDir {work_dir} not found")
 
     if "LOG_LEVEL" not in os.environ:
         os.environ["LOG_LEVEL"] = "INFO"
@@ -74,7 +74,7 @@ def run_cli_command(
 ):
     if work_dir is None:
         work_dir = os.environ.get(
-            "DiffDock-Pocket-Dir", os.path.join(os.environ["HOME"], "DiffDock-Pocket")
+            "DiffDockPocketDir", os.path.join(os.environ["HOME"], "DiffDock-Pocket")
         )
 
     assert len(args) == len(ARG_ORDER), f'Expected {len(ARG_ORDER)} arguments, got {len(args)}'
@@ -166,7 +166,7 @@ def main_test():
     configure_logging()
 
     work_dir = os.path.abspath("../DiffDock-Pocket")
-    os.environ["DiffDock-Pocket-Dir"] = work_dir
+    os.environ["DiffDockPocketDir"] = work_dir
     protein_path = os.path.join(work_dir, "example_data", "3dpf_protein.pdb")
     ligand = os.path.join(work_dir, "example_data", "3dpf_ligand.sdf")
     other_arg_file = os.path.join(work_dir, "example_data", "example_args.yml")