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

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

This version
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0.1.9

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0.1.7

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0.1.6

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0.1.5

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0.1.4

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0.1.3

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0.1.2

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0.1.1

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0.1.0

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File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
standardiser-0.1.9.tar.gz (698.4 kB) Copy SHA256 Checksum SHA256 Source Aug 22, 2017

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