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standardiser 0.1.6

Provides a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.

Latest Version: 0.1.7

This is a tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.

To install, download this project and ensure that Python can find the standardise/ directory. Note that RDKit must also be installed and accessible to Python.

Please see the IPython Notebooks in docs/ or the HTML versions in docs/html/ for more information. The HTML version is also available for browsing at https://wwwdev.ebi.ac.uk/chembl/extra/francis/standardiser/.

This work was funded by the IMI eTOX project.

This code is released under the Apache 2.0 license. Copyright [2014] is retained by the EMBL-EBI.

 
File Type Py Version Uploaded on Size
standardiser-0.1.6.tar.gz (md5) Source 2014-03-05 2MB
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