Metadata-Version: 2.4
Name: StereoChemDecoder
Version: 0.1.0
Summary: A Python package to detect chiral centers and E/Z double bonds in SMILES strings.
Author-email: Siva Sathyaseelan D N <dnsiva.sathyaseelan.chy21@itbhu.ac.in>
License: MIT License
        
        Copyright (c) 2025: Siva Sathyaseelan D N
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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        SOFTWARE.
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit>=2023.3.1
Dynamic: license-file

## StereoChemDecoder
A Python package to detect chiral centers and E/Z double bonds in SMILES strings using RDKit.


### Installation
Install the package using pip (RDKit must be installed separately):
```bash
pip install StereoChemDecoder
```

### Usage
```python
from StereoChemDecoder import StereoChemDecoder

# Initialize the decoder
decoder = StereoChemDecoder()

# Detect chiral centers
chiral_centers = decoder.detect_chirality("CC(C(=O)O)O")  # Lactic Acid
print(f"Chiral Centers: {chiral_centers}")  # e.g., [(2, '?')]

# Detect E/Z double bonds
ez_bonds = decoder.detect_ez("C/C=C/C") # Trans-2-Butene
print(f"E/Z Double Bonds: {ez_bonds}")  # e.g., [(1, 1, 2)]
```

### Requirements

- Python 3.7+
- RDKit (>=2023.3.1)

License
MIT License (see LICENSE file).
