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scikit-chem

version 0.0.6

A set of python modules for cheminformatics

Download: https://github.com/richlewis42/scikit-chem/archive/master.zip
Homepage: http://github.com/richlewis42/scikit-chem
PyPI: http://pypi.python.org/pypi/scikit-chem
People: Richard Lewis

Description

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# scikit-chem

Quick attempt at more straightforwardly integrating the Scientific Python Stack with the RDKit Cheminformatics library.

  • RDKit objects are inherited from, and their APIs are made more Pythonic(to an extent).
  • Longer term goals are to integrate as many webservices as possible

##Note

  • Work in Progress
  • Speed is not high on priority list. A demonstration of the convenience is the aim - much more would be required to maintain the RDKit levels of efficiency. The end goal of the project may be simply to feed changes back into RDKit

Installation

PyPI

You can download the latest distribution from PyPI here: http://pypi.python.org/pypi/scikit-chem

Using pip

You can install scikit-chem for yourself from the terminal by running:

pip install --user scikit-chem

If you want to install it for all users on your machine, do:

pip install scikit-chem
On Linux, do sudo pip install scikit-chem.

If you don't yet have the pip tool, you can get it following these instructions.

This package was discovered in PyPI.