pchem-framework 0.1.0

Practical chemistry calculations and data handling framework

Practical Chemistry Framework (pchem-framework) 🔬🧪

An open-source Python framework for practical chemistry calculations, data analysis, and visualization. Designed for students, educators, and researchers.

Table of Contents

• Key Features
• Installation
• Quick Start
• Core Functionality
• Documentation
• Contributing
• License
• Support

Key Features 🚀

Chemical Calculations

• Stoichiometry: Limiting reactant analysis, yield calculations
• Solution Chemistry: Molarity <-> molality conversions, dilution calculations
• Acid-Base Chemistry: pH calculations for strong/weak acids/bases, buffers
• Thermodynamics: Enthalpy, entropy, and Gibbs free energy calculations

Data Handling & Visualization

• File I/O: CSV, JSON, and text file support with pandas integration
• Unit Conversion: Robust dimensional analysis with Pint library
• Data Analysis: Statistical functions and linear regression
• Plotting: Publication-ready graphs for kinetics and titration curves

Installation ⚙️

# Stable version
pip install pchem-framework

# Development version
pip install git+https://github.com/somkietacode/pchem-framework.git

Requirements: Python 3.8+ with NumPy, Pandas, Matplotlib, and Pint

Quick Start 🏁

Basic Calculations

from pchem_framework.calculations import molar_mass, ph

# Calculate molar mass of H2SO4
atomic_weights = {'H': 1.008, 'S': 32.07, 'O': 16.00}
print(molar_mass.calculate_molar_mass('H2SO4', atomic_weights))  # Output: 98.086 g/mol

# Calculate buffer pH (Henderson-Hasselbalch)
print(ph.buffer_ph(0.1, 0.2, 4.76))  # Output: 5.06

Data Analysis Workflow

from pchem_framework.data_handling import file_io, plotting

# Load experimental data
kinetic_data = file_io.read_csv("kinetic_data.csv")

# Generate concentration-time plot
fig = plotting.plot_concentration_vs_time(
    kinetic_data['time'], 
    kinetic_data['concentration'],
    title="First-Order Reaction Kinetics"
)
fig.savefig("kinetics_plot.png")

Core Functionality 📚

Calculations Module

from pchem_framework.calculations import (
    molar_mass,       # Formula parsing and MW calculations
    stoichiometry,    # Reaction balancing and yield predictions
    concentration,    # Solution preparation calculations
    ph,               # Acid-base equilibrium calculations
    kinetics,         # Reaction rate analysis
    thermodynamics    # Energy calculations
)

Data Handling Module

from pchem_framework.data_handling import (
    file_io,          # Unified data import/export
    unit_conversion,  # Dimensional analysis
    data_analysis,    # Statistical methods
    plotting          # Scientific visualization
)

Documentation 📖

Explore detailed guides and tutorials in our documentation:

• Full API Reference
• Example Notebooks
  • Basic Stoichiometry Calculations
  • Advanced Buffer Solutions Analysis
  • Kinetic Data Processing Tutorial

Contributing 🤝

We welcome contributions! Please see our:

• Contribution Guidelines
• Code of Conduct
• Roadmap

To report bugs or request features:

• Open an Issue

License 📄

This project is licensed under the MIT License - see the LICENSE file for details.

Support ☕

If you find this project useful, please consider:

• Starring the Repository
• Citing us in your publications:

  @software{pchem_framework,
    title={Practical Chemistry Framework},
    author={Your Name},
    year={2024},
    publisher={GitHub},
    journal={GitHub repository},
    howpublished={\url{https://github.com/your-username/pchem-framework}}
  }