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Installation

Goal

Install MolOP and its dependencies to start your computational chemistry workflow.

Prerequisites

  • Python 3.10+: Ensure you have a compatible Python version installed.
  • RDKit & OpenBabel: These are required at runtime for full functionality (molecular graph reconstruction, format conversion, etc.).

Steps

Option 1: For End-Users (via pip)

Install the latest version directly from the GitHub repository:

Bash
pip install git+https://github.com/gentle1999/MolOP.git

Option 2: For Developers (via uv)

If you want to contribute to MolOP or run the test suite, we recommend using uv:

Bash
git clone https://github.com/gentle1999/MolOP.git
cd MolOP
uv sync

Expected Output

After installation, you should be able to run the following verification commands without errors.

Verify Version

Bash
python -c "import molop; print(molop.__version__)"

Expected: A version string like 0.1.0.

Verify Core Components

Bash
python -c "from molop.io import AutoParser; print(AutoParser)"

Expected: <function AutoParser at ...>.