GitHub - EMVGaron/standardiser2: Standardiser code forked from Francis Adkinson and optimized by Bet (Phi-lab)

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Standardiser code forked from Francis Adkinson and optimized by Bet (Phi-lab)

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Name		Name	Last commit message	Last commit date
Latest commit History 92 Commits
standardiser2		standardiser2
.gitignore		.gitignore
MANIFEST.in		MANIFEST.in
ReadMe.txt		ReadMe.txt
setup.py		setup.py

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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.