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[ 源代码： cctbx  ]

软件包：python3-cctbx（2022.9+ds2+~3.11.2+ds1-6 以及其他的）

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Python Toolbox for crystallography

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.

标签: 领域: 物理学, 实做语言: Python, 角色: role::program, science::calculation, 科学: 蛋白质, science::visualisation, use::analysing, Purpose: 分布式计算, 数据可视化

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下载 python3-cctbx

下载可用于所有硬件架构的
硬件架构 版本 软件包大小 安装后大小 文件
s390x 2022.9+ds2+~3.11.2+ds1-6+b1 34,888.7 kB289,150.0 kB [文件列表]