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spectrophore 1.0.1

Spectrophore class to be used as Python library

# Spectrophores

This module contains the code to calculated spectrophores. It is a wrapper to the RDKit python library (www.python.org)

# Installation

Step 1 - download the ‘spectrophore-1.0.1.tar.gz’ file from the ‘dist/’ folder

Step 2 - untar the downloaded file and chdir into the created directory:

> tar xvf spectrophore-1.0.1.tar.gz > cd spectrophore-1.0.1

Step 3 - install:

> sudo python setup.py install

The installation process installs the following:

  • module ‘spectrophore.py’ is installed in the default third-party modules directory (for example ‘/usr/local/lib/python2.7/dist-packages/’);
  • script ‘sdf2spectrophore.py’ is installed in the default third-party script directory (for example ‘/usr/local/bin/’)

# Documentation

All required documentation is contained in two ipython notebook files: - ‘documentation/tutorial.ipynb’ - ‘documentation/manual.ipynb’
 
File Type Py Version Uploaded on Size
spectrophore-1.0.1.tar.gz (md5) Source 2017-05-10 843KB