%global _empty_manifest_terminate_build 0 Name: python-vina Version: 1.2.3 Release: 1 Summary: Python interface to AutoDock Vina License: Apache-2.0 URL: https://ccsb.scripps.edu/ Source0: https://mirrors.nju.edu.cn/pypi/web/packages/1f/14/fa0c505ddc96828a7164c5fa9946afd0f5019a0af135bc1bbd947149b010/vina-1.2.3.tar.gz BuildArch: noarch Requires: python3-numpy %description # AutoDock Vina - Python API ### Requirements You need, at a minimum (requirements): * Python (>=3.5) * Numpy * SWIG * Boost-cpp * Sphinx (documentation) * Sphinx_rtd_theme (documentation) ### Installation (from source) I highly recommand you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this: ```bash $ conda create -n vina python=3 $ conda activate vina $ conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme ``` Finally, we can install the `Vina` package ```bash $ git clone https://github.com/ccsb-scripps/AutoDock-Vina $ cd AutoDock-Vina $ git checkout boost-python $ cd build/python $ python setup.py build install ``` ### Quick tutorial ```python #!/usr/bin/env python from vina import Vina v = Vina() v.set_receptor(rigid_pdbqt_filename="protein.pdbqt") v.set_ligand_from_file('ligand.pdbqt') v.compute_vina_maps(center=[0., 0., 0.], box_size=[30, 30, 30]) print(v.score()) print(v.optimize()) v.dock(exhaustiveness=32) v.write_poses(pdbqt_filename="docking_results.pdbqt") ``` ### Full documentation The installation instructions, documentation and tutorials can be found on [readthedocs.org](https://autodock-vina.readthedocs.io/en/latest/). ### Citations * Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461. %package -n python3-vina Summary: Python interface to AutoDock Vina Provides: python-vina BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-vina # AutoDock Vina - Python API ### Requirements You need, at a minimum (requirements): * Python (>=3.5) * Numpy * SWIG * Boost-cpp * Sphinx (documentation) * Sphinx_rtd_theme (documentation) ### Installation (from source) I highly recommand you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this: ```bash $ conda create -n vina python=3 $ conda activate vina $ conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme ``` Finally, we can install the `Vina` package ```bash $ git clone https://github.com/ccsb-scripps/AutoDock-Vina $ cd AutoDock-Vina $ git checkout boost-python $ cd build/python $ python setup.py build install ``` ### Quick tutorial ```python #!/usr/bin/env python from vina import Vina v = Vina() v.set_receptor(rigid_pdbqt_filename="protein.pdbqt") v.set_ligand_from_file('ligand.pdbqt') v.compute_vina_maps(center=[0., 0., 0.], box_size=[30, 30, 30]) print(v.score()) print(v.optimize()) v.dock(exhaustiveness=32) v.write_poses(pdbqt_filename="docking_results.pdbqt") ``` ### Full documentation The installation instructions, documentation and tutorials can be found on [readthedocs.org](https://autodock-vina.readthedocs.io/en/latest/). ### Citations * Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461. %package help Summary: Development documents and examples for vina Provides: python3-vina-doc %description help # AutoDock Vina - Python API ### Requirements You need, at a minimum (requirements): * Python (>=3.5) * Numpy * SWIG * Boost-cpp * Sphinx (documentation) * Sphinx_rtd_theme (documentation) ### Installation (from source) I highly recommand you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this: ```bash $ conda create -n vina python=3 $ conda activate vina $ conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme ``` Finally, we can install the `Vina` package ```bash $ git clone https://github.com/ccsb-scripps/AutoDock-Vina $ cd AutoDock-Vina $ git checkout boost-python $ cd build/python $ python setup.py build install ``` ### Quick tutorial ```python #!/usr/bin/env python from vina import Vina v = Vina() v.set_receptor(rigid_pdbqt_filename="protein.pdbqt") v.set_ligand_from_file('ligand.pdbqt') v.compute_vina_maps(center=[0., 0., 0.], box_size=[30, 30, 30]) print(v.score()) print(v.optimize()) v.dock(exhaustiveness=32) v.write_poses(pdbqt_filename="docking_results.pdbqt") ``` ### Full documentation The installation instructions, documentation and tutorials can be found on [readthedocs.org](https://autodock-vina.readthedocs.io/en/latest/). ### Citations * Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461. %prep %autosetup -n vina-1.2.3 %build %py3_build %install %py3_install install -d -m755 %{buildroot}/%{_pkgdocdir} if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi pushd %{buildroot} if [ -d usr/lib ]; then find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/lib64 ]; then find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/bin ]; then find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/sbin ]; then find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst fi touch doclist.lst if [ -d usr/share/man ]; then find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst fi popd mv %{buildroot}/filelist.lst . mv %{buildroot}/doclist.lst . %files -n python3-vina -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Tue May 30 2023 Python_Bot - 1.2.3-1 - Package Spec generated