MolEncoder

MolEncoder is a Python package for molecular representations and encodings. It provides tools for working with SMILES, SELFIES, molecular fingerprints, and various encoding methods.

Installation

pip install molencoder

Alternatively,

# Clone the repository
git clone https://github.com/yourusername/molencoder.git
cd molencoder

# Create a virtual environment (optional but recommended)
python -m venv venv
source venv/bin/activate  # On Windows use `venv\Scripts\activate`

# Install dependencies
pip install -r requirements.txt

# Install the package in editable mode
pip install -e .

Usage

from molencoder import canonicalize_smiles, smiles_to_selfies, morgan_fingerprint, one_hot_encoding

# Example usage
smiles = "CC(=O)Nc1ccc(O)cc1"
print(canonicalize_smiles(smiles))
print(smiles_to_selfies(smiles))
print(morgan_fingerprint(smiles))
print(one_hot_encoding(smiles, ['C', '(', ')', '=', 'O', 'N', 'c', '1', 'O']))

For more examples, see the examples/ directory.