diff --git a/CLAUDE.md b/CLAUDE.md index 8c0e5b1be..0fdbd6dcb 100644 --- a/CLAUDE.md +++ b/CLAUDE.md @@ -63,7 +63,7 @@ Additional MS utilities: - `algorithm/` - Isotope and peptide algorithms - `ms/` - Spectrum utilities -### imspy_connector (Rust/PyO3) — v0.4.1 +### imspy_connector (Rust/PyO3) — v0.4.2 Python bindings organized as 21 submodules: - `py_mz_spectrum`, `py_peptide`, `py_tims_frame`, `py_tims_slice`, `py_dataset` - `py_dda`, `py_dia`, `py_quadrupole`, `py_feature`, `py_pseudo` @@ -76,12 +76,12 @@ Python bindings organized as 21 submodules: | Package | Version | Module | Description | |---------|---------|--------|-------------| -| **imspy-core** | 0.4.1 | `imspy_core` | Base data structures, timsTOF dataset access | -| **imspy-predictors** | 0.5.1 | `imspy_predictors` | PyTorch models for CCS, RT, fragment intensities | +| **imspy-core** | 0.4.2 | `imspy_core` | Base data structures, timsTOF dataset access | +| **imspy-predictors** | 0.5.2 | `imspy_predictors` | PyTorch models for CCS, RT, fragment intensities | | **imspy-dia** | 0.4.0 | `imspy_dia` | DIA-PASEF clustering and feature extraction | -| **imspy-search** | 0.4.0 | `imspy_search` | Database search integration (sagepy, mokapot) | +| **imspy-search** | 0.4.1 | `imspy_search` | Database search integration (sagepy, mokapot) | | **imspy-simulation** | 0.4.2 | `imspy_simulation` | TimSim synthetic data generation & EVAL pipeline | -| **imspy-vis** | 0.4.0 | `imspy_vis` | Visualization and plotting tools | +| **imspy-vis** | 0.4.1 | `imspy_vis` | Visualization and plotting tools | #### imspy-core - `core/` - RustWrapperObject base class @@ -306,13 +306,13 @@ Versions are maintained in: - `mscore/Cargo.toml` (0.4.1) - `rustdf/Cargo.toml` (0.4.1) - `rustms/Cargo.toml` (0.1.0) -- `imspy_connector/Cargo.toml` (0.4.1) -- `packages/imspy-core/pyproject.toml` (0.4.1) -- `packages/imspy-predictors/pyproject.toml` (0.5.1) +- `imspy_connector/Cargo.toml` (0.4.2) +- `packages/imspy-core/pyproject.toml` (0.4.2) +- `packages/imspy-predictors/pyproject.toml` (0.5.2) - `packages/imspy-dia/pyproject.toml` (0.4.0) -- `packages/imspy-search/pyproject.toml` (0.4.0) +- `packages/imspy-search/pyproject.toml` (0.4.1) - `packages/imspy-simulation/pyproject.toml` (0.4.2) -- `packages/imspy-vis/pyproject.toml` (0.4.0) +- `packages/imspy-vis/pyproject.toml` (0.4.1) Dependencies between Rust crates reference specific versions (e.g., `mscore = { version = "0.4.1" }`). diff --git a/imspy_connector/Cargo.toml b/imspy_connector/Cargo.toml index fb9553d39..a2ebf3716 100644 --- a/imspy_connector/Cargo.toml +++ b/imspy_connector/Cargo.toml @@ -1,6 +1,6 @@ [package] name = "imspy-connector" -version = "0.4.1" +version = "0.4.2" edition = "2021" [lib] diff --git a/imspy_connector/pyproject.toml b/imspy_connector/pyproject.toml index 2b52ef836..2f8d3e26f 100644 --- a/imspy_connector/pyproject.toml +++ b/imspy_connector/pyproject.toml @@ -7,7 +7,7 @@ name = "imspy_connector" dependencies = [ "opentims-bruker-bridge>=1.1.0", ] -version = "0.4.1" +version = "0.4.2" requires-python = ">=3.11" classifiers = [ "Programming Language :: Rust", diff --git a/packages/imspy-core/pyproject.toml b/packages/imspy-core/pyproject.toml index 7929a7ba9..679faa7fe 100644 --- a/packages/imspy-core/pyproject.toml +++ b/packages/imspy-core/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "imspy-core" -version = "0.4.1" +version = "0.4.2" description = "Core data structures and utilities for processing timsTOF ion mobility spectrometry data." authors = [ { name = "theGreatHerrLebert", email = "davidteschner@googlemail.com" } @@ -20,7 +20,7 @@ dependencies = [ "pyarrow>=13.0", "mendeleev>=0.7.0", "toml>=0.10.2", - "imspy-connector>=0.3.0", + "imspy-connector>=0.4.2", "opentims-bruker-bridge>=1.1.0", ] diff --git a/packages/imspy-dia/pyproject.toml b/packages/imspy-dia/pyproject.toml index 32f209492..f4322b876 100644 --- a/packages/imspy-dia/pyproject.toml +++ b/packages/imspy-dia/pyproject.toml @@ -24,8 +24,8 @@ classifiers = [ [tool.poetry.dependencies] python = "^3.11" -imspy-core = ">=0.4.0" -imspy-connector = ">=0.4.0" +imspy-core = ">=0.4.2" +imspy-connector = ">=0.4.2" pandas = ">=2.0.0" numpy = ">=1.24.0" torch = ">=2.0.0" diff --git a/packages/imspy-predictors/pyproject.toml b/packages/imspy-predictors/pyproject.toml index 408bbcc4f..e898db955 100644 --- a/packages/imspy-predictors/pyproject.toml +++ b/packages/imspy-predictors/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "imspy-predictors" -version = "0.5.1" +version = "0.5.2" description = "ML-based predictors for CCS, retention time, and fragment intensity in mass spectrometry." authors = [ { name = "theGreatHerrLebert", email = "davidteschner@googlemail.com" } @@ -10,7 +10,7 @@ license = "MIT" requires-python = ">=3.11,<3.14" dependencies = [ - "imspy-core>=0.4.0", + "imspy-core>=0.4.2", # PyTorch - deep learning framework "torch>=2.0.0", # Scientific computing diff --git a/packages/imspy-search/pyproject.toml b/packages/imspy-search/pyproject.toml index 801d8d194..a4aa7b2a5 100644 --- a/packages/imspy-search/pyproject.toml +++ b/packages/imspy-search/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "imspy-search" -version = "0.4.0" +version = "0.4.1" description = "Database search functionality for timsTOF proteomics data using sagepy." authors = [ { name = "theGreatHerrLebert", email = "davidteschner@googlemail.com" } @@ -10,8 +10,8 @@ license = "MIT" requires-python = ">=3.11,<3.14" dependencies = [ - "imspy-core>=0.4.0", - "imspy-predictors>=0.4.0", + "imspy-core>=0.4.2", + "imspy-predictors>=0.5.2", "sagepy>=0.4.0", "mokapot>=0.9.0", "scikit-learn>=1.0", diff --git a/packages/imspy-simulation/pyproject.toml b/packages/imspy-simulation/pyproject.toml index e1a336496..777b65783 100644 --- a/packages/imspy-simulation/pyproject.toml +++ b/packages/imspy-simulation/pyproject.toml @@ -10,8 +10,9 @@ license = "MIT" requires-python = ">=3.11,<3.14" dependencies = [ - "imspy-core>=0.4.0", - "imspy-predictors[koina]>=0.4.0", # Include Koina support for intensity prediction + "imspy-connector>=0.4.2", + "imspy-core>=0.4.2", + "imspy-predictors[koina]>=0.5.2", # Include Koina support for intensity prediction "pandas>=2.0", "numpy>=1.24", "numba>=0.53", @@ -20,7 +21,7 @@ dependencies = [ "tqdm>=4.66", "zstd>=1.5", "matplotlib>=3.5", - "imspy-search>=0.4.0", + "imspy-search>=0.4.1", ] [project.optional-dependencies] diff --git a/packages/imspy-vis/pyproject.toml b/packages/imspy-vis/pyproject.toml index fea058f0e..c02c684b3 100644 --- a/packages/imspy-vis/pyproject.toml +++ b/packages/imspy-vis/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "imspy-vis" -version = "0.4.0" +version = "0.4.1" description = "Lightweight visualization tools for timsTOF proteomics data." authors = [ { name = "theGreatHerrLebert", email = "davidteschner@googlemail.com" } @@ -10,7 +10,7 @@ license = "MIT" requires-python = ">=3.11,<3.14" dependencies = [ - "imspy-core>=0.4.0", + "imspy-core>=0.4.2", "plotly>=5.0", "ipywidgets>=8.0", "matplotlib>=3.5",