diff --git a/README.md b/README.md index 8aaf63ff..d71debb8 100644 --- a/README.md +++ b/README.md @@ -27,12 +27,16 @@ You can also use pip. All requirements besides toolkits (OpenBabel, RDKit) are i Installing inside virtualenv is encouraged, but not necessary. > pip install oddt +### Upgrading +To upgrade oddt using pip (without upgrading dependencies): +> pip install -U --no-deps oddt + ### Documentation Automatic documentation for ODDT is available on [Readthedocs.org](https://oddt.readthedocs.org/). Additionally it can be build localy: > cd docs - + > make html - + > make latexpdf ### License diff --git a/docs/conf.py b/docs/conf.py index bc509206..8ce25df7 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -35,7 +35,7 @@ 'sphinx.ext.mathjax', 'sphinx.ext.intersphinx', 'sphinx.ext.viewcode', - 'numpydoc', + 'numpydoc', ] autosummary_generate = True @@ -65,7 +65,7 @@ # The short X.Y version. version = '0.1' # The full version, including alpha/beta/rc tags. -release = '0.1.1' +release = '0.1.2' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. @@ -350,7 +350,7 @@ if os.environ.get('READTHEDOCS', None) == 'True': # Invoke sphinx-apidoc os.system("sphinx-apidoc -f -o rst/ ../oddt") - + try: from unittest.mock import MagicMock # Python 3.3 except ImportError: @@ -363,7 +363,7 @@ # OpenBabel 'pybel': pybel, 'openbabel' : openbabel, - + # RDK 'rdkit': rdkit, 'rdkit.Chem': rdkit.Chem, diff --git a/setup.py b/setup.py index 6db37378..fe7da5be 100644 --- a/setup.py +++ b/setup.py @@ -3,7 +3,7 @@ from setuptools import setup,find_packages setup(name='oddt', - version='0.1.1', + version='0.1.2', description='Open Drug Discovery Toolkit', author='Maciej Wojcikowski', author_email='mwojcikowski@ibb.waw.pl', @@ -13,4 +13,6 @@ package_data={'oddt.scoring.functions': ['NNScore/*.csv', 'RFScore/*.csv']}, setup_requires = ['numpy>=1.6.2'], install_requires = open('requirements.txt', 'r').readlines(), + download_url = 'https://github.com/peterldowns/mypackage/tarball/0.1.2', + keywords = ['cheminformatics', 'qsar', 'virtual screening', 'docking', 'pipeline'], )