How To Install python3-cctbx on Debian 12

Learn how to install python3-cctbx on Debian 12 with this tutorial. python3-cctbx is Python Toolbox for crystallography

Introduction

In this tutorial we learn how to install python3-cctbx on Debian 12.

What is python3-cctbx

python3-cctbx is:

Computational Crystallography Toolbox contains following modules: - annlib_adaptbx: - boost_adaptbx: wrappers for Boost functionality in CCTBX - cbflib_adaptbx: - ccp4io_adaptbx: - cctbx: Libraries for general crystallographic applications, useful for both small-molecule and macro-molecular crystallography. - cma_es: - crys3d: Modules for the display of molecules, electron density, and reciprocal space data. - dxtbx: The Diffraction Image Toolbox, a library for handling X-ray detector data of arbitrary complexity from a variety of standard formats. - fable: Fortran EMulation library for porting Fortran77 to C++. - gltbx: Python bindings for OpenGL - iotbx: Working with common crystallographic file formats. - libtbx: The build system common to all other modules. This includes a very thin wrapper around the SCons software construction tool. It also contains many useful frameworks and utilities to simplify application development, including tools for regression testing, parallelization across multiprocessor systems and managed clusters, and a flexible, modular configuration syntax called PHIL (Python Hierarchial Interface Language) used throughout the CCTBX. - mmtbx: Functionality specific to macromolecular crystallography. This includes all of the machinery required for setup of geometry restraints, bulk solvent correction and scaling, analysis of macromolecular diffraction data, calculation of weighted map coefficients, and most of the methods implemented in phenix.refine. The majority of infrastructure for the MolProbity validation server (and Phenix equivalent) is also located here. - omptbx: OpenMP interface. - rstbx: A reciprocal space toolbox to autoindex small molecule Bragg diffraction, given the reciprocal space vectors. - scitbx: General scientific calculations. his includes a family of high-level C++ array types, a fast Fourier transform library, and a C++ port of the popular L-BFGS quasi-Newton minimizer. - smtbx: Small-Molecule crystallography. - spotfinder: - tbxx: - wxtbx: wxPython controls used in the Phenix GUI and various utilities

This package provide a selected collection of python modules from the cctbx project.

There are three methods to install python3-cctbx on Debian 12. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install python3-cctbx Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install python3-cctbx using apt-get by running the following command:

sudo apt-get -y install python3-cctbx

Install python3-cctbx Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install python3-cctbx using apt by running the following command:

sudo apt -y install python3-cctbx

Install python3-cctbx Using aptitude

If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Debian. Update apt database with aptitude using the following command.

sudo aptitude update

After updating apt database, We can install python3-cctbx using aptitude by running the following command:

sudo aptitude -y install python3-cctbx

How To Uninstall python3-cctbx on Debian 12

To uninstall only the python3-cctbx package we can use the following command:

sudo apt-get remove python3-cctbx

Uninstall python3-cctbx And Its Dependencies

To uninstall python3-cctbx and its dependencies that are no longer needed by Debian 12, we can use the command below:

sudo apt-get -y autoremove python3-cctbx

Remove python3-cctbx Configurations and Data

To remove python3-cctbx configuration and data from Debian 12 we can use the following command:

sudo apt-get -y purge python3-cctbx

Remove python3-cctbx configuration, data, and all of its dependencies

We can use the following command to remove python3-cctbx configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge python3-cctbx

Dependencies

python3-cctbx have the following dependencies:

References

Summary

In this tutorial we learn how to install python3-cctbx package on Debian 12 using different package management tools: apt, apt-get and aptitude.