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Francois Berenger a8a732d7ff updated README.md
2019-05-29 12:11:17 +09:00
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standardiser added -i and -o; note that they are all mandatory 2018-01-25 17:09:40 +09:00
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ReadMe.txt there is a pip installer available 2018-11-12 14:50:55 +09:00
setup.py tweaks in setup.py 2019-05-29 11:52:46 +09:00

README.md

standardiser

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.

Or, install via pip:

pip install chemo-standardizer

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.