Thanks to visit codestin.com
Credit goes to github.com

Skip to content

Latest commit

 

History

57 Commits

Folders and files

NameName
Last commit message
Last commit date
 
 
 
 
 
 
 
 

Repository files navigation

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 standardiser
```

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.

About

Molecular standardisation tool

Resources

Stars

78 stars

Watchers

10 watching

Forks

Releases

Packages

Used by

Contributors

Languages