Provides a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.
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  is retained by the EMBL-EBI.