-
Notifications
You must be signed in to change notification settings - Fork 30
flatkinson/standardiser
Folders and files
Name | Name | 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
Watchers
Forks
Packages 0
No packages published