CCTBX

This page describes how to use the Computational Crystallography Toolbox (cctbx) with PyMOL.

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

Incentive PyMOL

Using cctbx with Incentive PyMOL 2.x should become easier once the cctbx project provides conda packages. See https://github.com/cctbx/cctbx_project/issues/9

Linux

Confirmed procedure to get this working on Linux with CCTBX build dev-1723, which is based on conda:

1. Download cctbx from http://cci.lbl.gov/cctbx_build/
2. Install cctbx: ./install --prefix=$HOME/local
3. Install Miniconda
4. Install pymol with conda into the cctbx environment:

   $HOME/miniconda3/bin/conda install -p $HOME/local/cctbx-dev-1723/conda_base -c schrodinger -c conda-forge pymol
   

5. Activate cctbx: source $HOME/local/cctbx-dev-1723/cctbx_env.sh
6. Run PyMOL with: cctbx.python -m pymol

Windows

Confirmed procedure to get this working on Windows with CCTBX build dev-1725, which is based on conda:

1. Download cctbx from http://cci.lbl.gov/cctbx_build/
2. Extract ZIP file (e.g. to F:\cctbx-installer-dev-1725-intel-windows-x86_64)
3. Install Miniconda
4. Install pymol with conda into the cctbx environment: conda install -p F:\cctbx-installer-dev-1725-intel-windows-x86_64\conda_base -c schrodinger -c conda-forge pymol
5. Activate cctbx: call F:\cctbx-installer-dev-1725-intel-windows-x86_64\cctbx_env.bat
6. Run PyMOL with: cctbx.python -m pymol

Open-Source PyMOL

See CCTBX-fedora32.