MolVS supports Python versions 2.7 and 3.5+.
There are a variety of ways to download and install MolVS.
Option 1: Use conda (recommended)¶
The easiest and recommended way to install is using conda. Anaconda Python is a self-contained Python environment that is particularly useful for scientific applications. If you don’t already have it, start by installing Miniconda, which includes a complete Python distribution and the conda package manager. Choose the Python 3 version, unless you have a particular reason why you must use Python 2.
To install MolVS, at the command line, run:
conda config --add channels conda-forge conda install molvs
This will add the conda-forge channel to your conda config, then install MolVS and all its dependencies into your conda environment.
Option 2: Use pip¶
An alternative method is to install using pip:
pip install molvs
This will download the latest version of MolVS, and place it in your site-packages folder so it is automatically available to all your python scripts.
MolVS requires RDKit, which cannot be installed using pip. On the Mac, you can use Homebrew:
brew tap mcs07/cheminformatics brew install rdkit
The official RDKit documentation has installation instructions for a variety of platforms.
Option 3: Download the latest release¶
Alternatively, download the latest release manually and install yourself:
tar -xzvf MolVS-0.1.1.tar.gz cd MolVS-0.1.1 python setup.py install
The setup.py command will install MolVS in your site-packages folder so it is automatically available to all your python scripts.
Option 4: Clone the repository¶
The latest development version of MolVS is always available on GitHub. This version is not guaranteed to be stable, but may include new features that have not yet been released. Simply clone the repository and install as usual:
git clone https://github.com/mcs07/MolVS.git cd MolVS python setup.py install