GitHub - UAMCAntwerpen/spectrophores

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The Wayback Machine - https://web.archive.org/web/20180627135100/https://github.com/UAMCAntwerpen/spectrophores

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rdkit cheminformatics chemistry python chemoinformatics fingerprints

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README

# 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'

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