Restart build

.gitignore

@@ -0,0 +1 @@
+__pycache__

Dockerfile

@@ -8,7 +8,6 @@ WORKDIR /code
 COPY ./requirements.txt /code/requirements.txt
 RUN pip install --no-cache-dir --upgrade -r /code/requirements.txt
 
-
 # Set up a new user named "user" with user ID 1000
 RUN useradd -m -u 1000 user
 USER user

app.py

@@ -48,7 +48,7 @@ def run(r_filepath:Path, q_filepath:Path,
     assert q_filepath is not None, "Query file is missing."
     import tempfile
     import numpy as np
-    from cudams.similarity import CudaCosineGreedy
+    from simms.similarity import CudaCosineGreedy
     from matchms.importing import load_from_mgf
     from matchms import calculate_scores
     import matplotlib.pyplot as plt
@@ -94,7 +94,6 @@ def run(r_filepath:Path, q_filepath:Path,
     score = tempfile.NamedTemporaryFile(suffix='.npz', delete=False)
     np.savez(score.name, scores=scores)
 
-
     import pickle
     pickle_ = tempfile.NamedTemporaryFile(suffix='.pickle', delete=False)
 

requirements.txt

@@ -1,4 +1,4 @@
-matchms>=0.24.0
+matchms>=0.28.2
 numba
 rdkit
 pooch
@@ -9,5 +9,5 @@ pyyaml
 python-dotenv
 joblib
 pytest
-cudams @ git+https://github.com/tornikeo/cudams@main
+simms @ git+https://github.com/pangeai/simms@main
 gradio