Installation

Recommended: Conda + pip

1. Install Conda If you don’t have conda, follow the official installation guide.

2. Create and activate a new environment with fpocket and Python 3.11

   conda create -n fpocketR -c conda-forge fpocket=4.0.3 python=3.11 pymol-open-source=2.5
   conda activate fpocketR
   

3. Install fpocketR and dependencies from PyPI

   pip install fpocketR
   

   This will install all required Python dependencies. Note: The fpocket binary is installed via conda, not pip.

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Testing your installation

After installing, you can verify your setup by running the test suite:

1. Install the testing tools:

   pip install 'fpocketR[test]'
   

2. Find the fpocketR install location:

   python -c "import fpocketR; print(fpocketR.__file__)"
   

3. Run pytest in the fpocketR source directory:

   pytest /path/to/fpocketR/
   # or, if you are in the source directory:
   pytest
   

If all tests pass, your installation is working correctly.

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Notes:

• For Windows users, use WSL (Windows Subsystem for Linux) for best compatibility. Guide to installing WSL and Ubuntu

• For MacOS users: fpocketR is not compatible with arm-based M1/M2 processors (only Intel/x86).