CCTBX-fedora32

This page describes how to use the Computational Crystallography Toolbox (cctbx) with open-source PyMOL on Fedora 32 which has python3 only installed.

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CCTBX and PyMOL need to be compiled with the same Python distribution, otherwise they won't be compatible.

Confirmed procedure to get this working on Linux Fedora 32 with PyQt5 and CCTBX build dev-2130, which is based on conda:

1. Download cctbx from http://cci.lbl.gov/cctbx_build

2. Install cctbx:

./install --prefix=/usr/local

3. Install latest Miniconda3 in /usr/local from https://repo.anaconda.com/miniconda

4. Install pymol dependencies with conda into the cctbx environment:

 /usr/local/miniconda3/bin/conda install -p /usr/local/cctbx-dev-2130/conda_base -c conda-forge glew freeglut libpng freetype libxml2 msgpack-c pyqt glm catch2 libnetcdf

5. Download mmtf-cpp from https://github.com/rcsb/mmtf-cpp and copy the content of the include subdirectory to /usr/local/cctbx-dev-2130/conda_base/include

6. Activate cctbx:

source /usr/local/cctbx-dev-2130/cctbx_env.csh

7. Compile PyMOL with:

cctbx.python setup.py install

8. Install Pmw from https://github.com/schrodinger/pmw-patched with:

cctbx.python setup.py install

9. Run PyMOL with:

cctbx.python -m pymol