Metadata-Version: 2.4
Name: imspy-core
Version: 0.4.0
Summary: Core data structures and utilities for processing timsTOF ion mobility spectrometry data.
License-Expression: MIT
Author: theGreatHerrLebert
Author-email: davidteschner@googlemail.com
Requires-Python: >=3.11,<3.14
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Dist: imspy-connector (>=0.3.0)
Requires-Dist: mendeleev (>=0.7.0)
Requires-Dist: numba (>=0.53)
Requires-Dist: numpy (>=1.21)
Requires-Dist: opentims-bruker-bridge (>=1.1.0)
Requires-Dist: pandas (>=2.1)
Requires-Dist: pyarrow (>=13.0)
Requires-Dist: scipy (>=1.7.1)
Requires-Dist: tabulate (>=0.9.0)
Requires-Dist: toml (>=0.10.2)
Requires-Dist: tqdm (>=4.66)
Requires-Dist: zstd (>=1.5.6.1)
Description-Content-Type: text/markdown

# imspy-core

Core data structures and utilities for processing timsTOF ion mobility spectrometry data.

## Installation

```bash
pip install imspy-core
```

## Features

- **Data Structures**: MzSpectrum, TimsSpectrum, PeptideSequence, and more
- **Chemistry Utilities**: Elements, amino acids, UNIMOD modifications, CCS/mobility conversions
- **TimsTOF Readers**: Read DDA and DIA datasets from Bruker timsTOF instruments
- **Low Dependencies**: Only essential packages (numpy, pandas, scipy, numba)

## Quick Start

```python
from imspy_core.timstof import TimsDatasetDDA
from imspy_core.data import PeptideSequence

# Read a DDA dataset
dataset = TimsDatasetDDA("/path/to/data.d")
frame = dataset.get_tims_frame(1)
print(frame)

# Work with peptides
peptide = PeptideSequence("PEPTIDEK")
print(f"Mass: {peptide.mono_isotopic_mass}")
```

## Related Packages

- **imspy-predictors**: ML-based predictions (CCS, RT, intensity) - requires TensorFlow
- **imspy-search**: Database search functionality - requires sagepy, mokapot
- **imspy-simulation**: Simulation tools for timsTOF data
- **imspy-vis**: Visualization tools - requires Plotly, Matplotlib

## License

MIT License - see LICENSE file for details.

