Merge pull request #376 from theGreatHerrLebert/feature/intensity-variation-timsim-dda

removed openms deps, bumping version

Author: theGreatHerrLebert

imspy/imspy/simulation/isotopes.py

@@ -53,7 +53,7 @@ def weight(mass: float, peak_nums: NDArray, normalize: bool = True):
         norm = weights.sum()
     return weights / norm
 
-
+"""
 def get_pyopenms_weights(sequence: str, peak_nums: ArrayLike, generator: pyopenms.CoarseIsotopePatternGenerator):
 
     n = peak_nums.shape[0]
@@ -64,6 +64,7 @@ def get_pyopenms_weights(sequence: str, peak_nums: ArrayLike, generator: pyopenm
     distribution = generator.run(formula)
     intensities = [i.getIntensity() for i in distribution.getContainer()]
     return intensities
+"""
 
 
 @numba.jit(nopython=True)

imspy/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "imspy"
-version = "0.3.21"
+version = "0.3.22"
 description = "A Python package for analyzing timsTOF ion mobility spectrometry data, including tools for raw data acccess and simulation."
 authors = [
     { name = "theGreatHerrLebert", email = "davidteschner@googlemail.com" }
@@ -19,7 +19,7 @@ dependencies = [
     "wandb>=0.12.1",
     "mokapot>=0.10.0",
     "sagepy>=0.3.12",
-    "imspy-connector>=0.3.21",
+    "imspy-connector>=0.3.22",
     "scipy>=1.7.1",
     "tqdm>=4.66",
     "pyarrow>=13.0",
@@ -28,7 +28,6 @@ dependencies = [
     "toml>=0.10.2",
     "koinapy>=0.0.10",
     "poetry (>=2.0.0,<3.0.0)",
-    "pyopenms (>=3.2.0,<4.0.0)",
     "qdarkstyle >=3.2.3",
     "pyqt5 >=5.15.11",
     "vtk >=9.5.0",

imspy_connector/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "imspy-connector"
-version = "0.3.21"
+version = "0.3.22"
 edition = "2021"
 
 [lib]

imspy_connector/pyproject.toml

@@ -7,7 +7,7 @@ name = "imspy_connector"
 dependencies = [
     "opentims-bruker-bridge>=1.1.0",
 ]
-version = "0.3.21"
+version = "0.3.22"
 requires-python = ">=3.11"
 classifiers = [
     "Programming Language :: Rust",