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|
%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.aliyun.com/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
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 1.2.3-1
- Package Spec generated
|
