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Project Description

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.

Release History

Release History

0.1.7

This version

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0.1.6

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Changelog content for this version goes here.

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0.1.5

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0.1.4

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Changelog content for this version goes here.

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0.1.3

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Changelog content for this version goes here.

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0.1.2

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Changelog content for this version goes here.

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0.1.1

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Changelog content for this version goes here.

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0.1.0

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Changelog content for this version goes here.

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Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
standardiser-0.1.7.tar.gz (2.9 MB) Copy SHA256 Checksum SHA256 Source Apr 3, 2014

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