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.

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

Open-Source PyMOL

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

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

Install cctbx: ./install --prefix=/usr/local

Install latest Miniconda3 from https://repo.anaconda.com/miniconda

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 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

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

Compile PyMOL with: cctbx.python setup.py install (see Linux Install for details)

Install Pmw from https://github.com/schrodinger/pmw-patched with: cctbx.python setup.py install

Run PyMOL with: cctbx.python -m pymol