MMFF94 in PyTorch

This repository provides a PyTorch implementation of the MMFF94 force field. It allows molecular energy minimization both in isolation and conditioned on a protein pocket.

Features

• PyTorch-based implementation of MMFF94
• Molecular energy minimization
• Optional conditioning on protein pocket environments
• Simple interface for testing and running examples

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💻 Software Requirements

• Python >= 3.10
• Libraries listed in requirements.txt (numpy, pytest, rdkit, torch)

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🚀 Installation

Clone the repository and install the dependencies:

$ pip install -r requirements.txt

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📦 Running Examples

You can run an example script with:

$ python run_examples.py

This will demonstrate basic usage, including standalone molecule minimization and pocket-conditioned optimization.

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✅ Testing

To run the test suite:

pytest tests

This will execute all unit tests to ensure correct behavior.