LZGraphs 2.1.0__tar.gz → 2.1.2__tar.gz

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+Metadata-Version: 2.4
+Name: LZGraphs
+Version: 2.1.2
+Summary: An Implementation of LZ76 Based Graphs for Repertoire Representation and Analysis
+Author-email: Thomas Konstantinovsky <thomaskon90@gmail.com>
+Maintainer-email: Thomas Konstantinovsky <thomaskon90@gmail.com>
+License: MIT
+Project-URL: Homepage, https://github.com/MuteJester/LZGraphs
+Project-URL: Documentation, https://mutejester.github.io/LZGraphs/
+Project-URL: Repository, https://github.com/MuteJester/LZGraphs
+Project-URL: Issues, https://github.com/MuteJester/LZGraphs/issues
+Project-URL: Changelog, https://github.com/MuteJester/LZGraphs/blob/master/CHANGELOG.md
+Keywords: Graph Theory,Immunology,Analytics,Biology,T-cell,Repertoire,CDR3,Bioinformatics,LZ76,Lempel-Ziv
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Developers
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
+Classifier: Topic :: Scientific/Engineering :: Information Analysis
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Operating System :: OS Independent
+Classifier: Typing :: Typed
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: networkx>=3.0
+Requires-Dist: numpy>=1.24
+Requires-Dist: pandas>=1.5
+Requires-Dist: tqdm>=4.65
+Requires-Dist: scipy>=1.10
+Provides-Extra: viz
+Requires-Dist: matplotlib>=3.7; extra == "viz"
+Requires-Dist: seaborn>=0.12; extra == "viz"
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0; extra == "dev"
+Requires-Dist: pytest-cov>=4.0; extra == "dev"
+Requires-Dist: black>=23.0; extra == "dev"
+Requires-Dist: isort>=5.12; extra == "dev"
+Requires-Dist: ruff>=0.1.0; extra == "dev"
+Requires-Dist: pre-commit>=3.0; extra == "dev"
+Requires-Dist: build>=1.0; extra == "dev"
+Requires-Dist: twine>=4.0; extra == "dev"
+Provides-Extra: docs
+Dynamic: license-file
+
+<p align="center">
+
+[![PyPI version](https://img.shields.io/pypi/v/LZGraphs.svg)](https://pypi.org/project/LZGraphs/)
+[![Python versions](https://img.shields.io/pypi/pyversions/LZGraphs.svg)](https://pypi.org/project/LZGraphs/)
+[![CI/CD](https://github.com/MuteJester/LZGraphs/actions/workflows/ci-cd.yml/badge.svg)](https://github.com/MuteJester/LZGraphs/actions/workflows/ci-cd.yml)
+[![License](https://img.shields.io/github/license/MuteJester/LZGraphs.svg)](https://github.com/MuteJester/LZGraphs/blob/master/LICENSE)
+[![Downloads](https://img.shields.io/pypi/dm/LZGraphs.svg)](https://pypi.org/project/LZGraphs/)
+
+[![Stargazers][stars-shield]][stars-url]
+[![Issues][issues-shield]][issues-url]
+[![LinkedIn][linkedin-shield]][linkedin-url]
+
+</p>
+
+
+<!-- PROJECT LOGO -->
+<br />
+<p align="center">
+  <a href="https://github.com/MuteJester/LZGraphs">
+    <img src="https://github.com/MuteJester/LZGraphs/blob/master/misc/lzglogo2.png" alt="Logo" width="480" height="330">
+  </a>
+
+  <h2 align="center">LZGraphs</h2>
+
+  <p align="center">
+    LZ76 Graphs and Applications in Immunology
+    <br />
+    <a href="https://MuteJester.github.io/LZGraphs/"><strong>Explore the docs &raquo;</strong></a>
+    <br />
+    <br />
+    <a href="https://github.com/MuteJester/LZGraphs/issues">Report Bug</a>
+    &middot;
+    <a href="https://github.com/MuteJester/LZGraphs/issues">Request Feature</a>
+  </p>
+</p>
+
+---
+
+> **:dna: New to LZGraphs?** Head over to the **[full documentation and tutorials](https://MuteJester.github.io/LZGraphs/)** for comprehensive guides, API reference, and worked examples covering every feature of the library.
+
+---
+
+## Table of Contents
+
+* [About the Project](#about-the-project)
+* [Key Features](#key-features)
+* [Installation](#installation)
+* [Quick Start](#quick-start)
+* [Graph Types](#graph-types)
+* [Sequence Abundance Weighting](#sequence-abundance-weighting)
+* [Core Capabilities](#core-capabilities)
+* [Contributing](#contributing)
+* [License](#license)
+* [Contact](#contact)
+
+
+<!-- ABOUT THE PROJECT -->
+## About The Project
+
+LZGraphs :dna: is a Python library for immune receptor repertoire analysis based on the Lempel-Ziv 76 (LZ-76) compression algorithm. It builds directed graph models from TCR and BCR CDR3 sequences, capturing the sequential structure of repertoires without relying on alignment.
+
+The methodology is presented in the research paper *"A Novel Approach to T-Cell Receptor Beta Chain (TCRB) Repertoire Encoding Using Lossless String Compression"*.
+
+### Background
+
+The diversity of T-cells and B-cells is crucial for producing receptors that recognize the wide range of pathogens encountered throughout life. V(D)J recombination generates this diversity through a stochastic process, making repertoire analysis challenging. LZGraphs addresses this by decomposing sequences into LZ-76 subpatterns and encoding them as graph transitions, providing a compact, information-rich representation of an entire repertoire.
+
+
+## Key Features
+
+- **Alignment-free analysis** -- no error-prone sequence alignment required
+- **Generation probability inference** -- compute P(sequence) under the learned graph model
+- **Sequence simulation** -- generate realistic synthetic sequences from the graph
+- **Diversity estimation** -- LZ-based diversity indices (K-diversity family)
+- **Information-theoretic metrics** -- entropy, perplexity, Jensen-Shannon divergence, mutual information, and more
+- **Repertoire comparison** -- compare two repertoires via graph-level statistics
+- **Analytical probability distributions** -- exact moments and scipy-like distribution objects for generation probabilities
+- **Gene annotation support** -- optional V/J gene tracking on edges for gene usage analysis
+- **Abundance weighting** -- weight sequences by clonal abundance for more realistic models
+- **Serialization** -- save and load graphs in JSON format
+
+
+## Installation
+
+Install from PyPI:
+
+```bash
+pip install LZGraphs
+```
+
+LZGraphs requires Python 3.9 or later. To verify the installation:
+
+```python
+import LZGraphs
+print(LZGraphs.__version__)
+```
+
+
+## Quick Start
+
+Build an amino acid positional graph from CDR3 sequences and compute sequence probabilities:
+
+```python
+import pandas as pd
+from LZGraphs import AAPLZGraph
+
+# Prepare data as a DataFrame with a 'cdr3_amino_acid' column
+data = pd.DataFrame({
+    'cdr3_amino_acid': [
+        'CASSLAPGATNEKLFF',
+        'CASSLGQAYEQYF',
+        'CASSFSTCSANYGYTF',
+        'CASSQEGTEAFF',
+        'CASSLGQGNIQYF',
+        # ... your CDR3 amino acid sequences
+    ]
+})
+
+# Construct the graph
+graph = AAPLZGraph(data, verbose=True)
+
+# Compute the log-probability of a sequence under the model
+log_prob = graph.walk_log_probability('CASSLAPGATNEKLFF')
+print(f"Log P(seq): {log_prob:.4f}")
+
+# Simulate 100 new sequences from the graph
+generated = graph.simulate(100, seed=42)
+print(f"Generated {len(generated)} sequences")
+
+# Access graph properties
+print(f"Nodes: {graph.num_subpatterns}, Edges: {graph.num_transitions}")
+print(f"Length distribution: {graph.length_probabilities}")
+```
+
+
+## Graph Types
+
+LZGraphs provides three graph variants, each suited to different sequence types and analysis goals:
+
+### AAPLZGraph -- Amino Acid Positional
+
+Best for **CDR3 amino acid sequences**. Each LZ-76 subpattern is annotated with its position in the sequence, creating a directed acyclic graph (DAG). This enables exact analytical computations including `lzpgen_moments()` and `lzpgen_analytical_distribution()`.
+
+```python
+from LZGraphs import AAPLZGraph
+
+graph = AAPLZGraph(data, verbose=True)  # data has 'cdr3_amino_acid' column
+```
+
+### NDPLZGraph -- Nucleotide Double Positional
+
+Best for **CDR3 nucleotide sequences** where reading frame matters. Encodes both the subpattern and a double positional index derived from nucleotide positions. Also a DAG, supporting exact analytical methods.
+
+```python
+from LZGraphs import NDPLZGraph
+
+graph = NDPLZGraph(data, verbose=True)  # data has 'cdr3_rearrangement' column
+```
+
+### NaiveLZGraph -- Basic Nucleotide
+
+A simpler model for **nucleotide sequences** that uses raw LZ-76 subpatterns without positional annotation. The resulting graph may contain cycles. Use Monte Carlo methods (`lzpgen_distribution()`) rather than exact analytics for this graph type.
+
+```python
+from LZGraphs import NaiveLZGraph
+from LZGraphs import generate_kmer_dictionary
+
+cdr3_list = ['TGTGCCAGCAGC...', 'TGTGCCAGCAGT...', ...]
+dictionary = generate_kmer_dictionary(cdr3_list)
+graph = NaiveLZGraph(cdr3_list, dictionary, verbose=True)
+```
+
+### Gene Annotation
+
+All three graph types support optional V and J gene annotation. Include `V` and `J` columns in your DataFrame (or pass them separately for NaiveLZGraph) to track gene usage on graph edges:
+
+```python
+data = pd.DataFrame({
+    'cdr3_amino_acid': sequences,
+    'V': v_genes,
+    'J': j_genes,
+})
+graph = AAPLZGraph(data, verbose=True)
+
+# Gene data is now available
+print(graph.has_gene_data)           # True
+print(graph.marginal_v_genes)        # V gene usage distribution
+print(graph.marginal_j_genes)        # J gene usage distribution
+```
+
+
+## Sequence Abundance Weighting
+
+Immune repertoire datasets often include clonal abundance information -- the number of times each unique clonotype was observed. LZGraphs supports abundance-weighted graph construction, where each sequence contributes proportionally to its observed count rather than being treated as a single observation.
+
+This is particularly important for:
+
+- **More accurate probability estimates** -- highly expanded clones exert greater influence on transition probabilities, reflecting the true distribution of the repertoire
+- **Better representation of clonal expansion** -- dominant clones shape the graph structure proportionally to their prevalence
+- **More realistic sequence generation** -- simulated sequences reflect the abundance-weighted landscape, not just the unique sequence set
+
+To use abundance weighting, include an `abundance` column in your DataFrame:
+
+```python
+data = pd.DataFrame({
+    'cdr3_amino_acid': ['CASSLAPGATNEKLFF', 'CASSLGQAYEQYF', 'CASSFSTCSANYGYTF'],
+    'abundance': [150, 42, 7],
+})
+
+# Each sequence is weighted by its abundance during graph construction
+graph = AAPLZGraph(data, verbose=True)
+```
+
+For `NaiveLZGraph`, pass abundances as a separate parameter:
+
+```python
+graph = NaiveLZGraph(
+    cdr3_list,
+    dictionary,
+    verbose=True,
+    abundances=[150, 42, 7, ...],
+)
+```
+
+When no abundance information is provided, every sequence is implicitly weighted as 1.
+
+
+## Core Capabilities
+
+### Probability Inference
+
+Compute the probability of a sequence under the learned Markov model:
+
+```python
+prob = graph.walk_probability('CASSLAPGATNEKLFF')
+log_prob = graph.walk_log_probability('CASSLAPGATNEKLFF')
+```
+
+### Sequence Simulation
+
+Generate new sequences by sampling random walks through the graph:
+
+```python
+sequences = graph.simulate(1000, seed=42)
+```
+
+### Generation Probability Distributions
+
+Characterize the distribution of generation probabilities across the repertoire:
+
+```python
+# Monte Carlo empirical distribution (works on all graph types)
+log_probs = graph.lzpgen_distribution(n=10000, seed=42)
+
+# Exact analytical moments (DAG graphs only: AAPLZGraph, NDPLZGraph)
+moments = graph.lzpgen_moments()
+print(moments['mean'], moments['std'])
+
+# Full scipy-like distribution object (DAG graphs only)
+dist = graph.lzpgen_analytical_distribution()
+print(dist.mean(), dist.std())
+x = dist.ppf(0.05)  # 5th percentile
+```
+
+### Diversity Metrics
+
+```python
+from LZGraphs import lz_centrality, k_diversity
+
+centrality = lz_centrality(graph, 'CASSLAPGATNEKLFF')
+diversity = k_diversity(sequences, graph.encode_sequence, sample_size=1000)
+```
+
+### Information-Theoretic Analysis
+
+```python
+from LZGraphs import (
+    node_entropy, edge_entropy, graph_entropy,
+    jensen_shannon_divergence, compare_repertoires,
+)
+
+print(f"Graph entropy: {graph_entropy(graph):.4f}")
+
+# Compare two repertoires
+jsd = jensen_shannon_divergence(graph1, graph2)
+comparison = compare_repertoires(graph1, graph2)
+```
+
+### Visualization
+
+```python
+from LZGraphs import plot_graph, plot_possible_paths
+
+plot_graph(graph)
+plot_possible_paths(graph, 'CASSLAPGATNEKLFF')
+```
+
+### Saturation Analysis
+
+```python
+from LZGraphs import NodeEdgeSaturationProbe
+
+probe = NodeEdgeSaturationProbe()
+# Feed sequences incrementally and track node/edge saturation curves
+```
+
+For detailed usage of every feature, see the **[documentation](https://MuteJester.github.io/LZGraphs/)**.
+
+
+## Contributing
+
+Contributions are what make the open-source community such a powerful place to create new ideas, inspire, and make progress. Any contributions you make are **greatly appreciated**.
+
+1. Fork the Project
+2. Create your Feature Branch (`git checkout -b feature/AmazingFeature`)
+3. Commit your changes (`git commit -m 'Add some AmazingFeature'`)
+4. Push to the Branch (`git push origin feature/AmazingFeature`)
+5. Open a Pull Request
+
+
+<!-- LICENSE -->
+## License
+
+Distributed under the MIT license. See `LICENSE` for more information.
+
+
+<!-- CONTACT -->
+## Contact
+
+[Thomas Konstantinovsky]() - thomaskon90@gmail.com
+
+Project Link: [https://github.com/MuteJester/LZGraphs](https://github.com/MuteJester/LZGraphs)
+
+
+<!-- MARKDOWN LINKS & IMAGES -->
+[stars-shield]: https://img.shields.io/github/stars/MuteJester/LZGraphs.svg?style=flat-square
+[stars-url]: https://github.com/MuteJester/LZGraphs/stargazers
+[issues-shield]: https://img.shields.io/github/issues/MuteJester/LZGraphs.svg?style=flat-square
+[issues-url]: https://github.com/MuteJester/LZGraphs/issues
+[linkedin-shield]: https://img.shields.io/badge/-LinkedIn-black.svg?style=flat-square&logo=linkedin&colorB=555
+[linkedin-url]: https://www.linkedin.com/in/thomas-konstantinovsky-56230117b/