https://github.com/unixjunkie/standardizer
almost mirror of https://github.com/flatkinson/standardiser
https://github.com/unixjunkie/standardizer
Last synced: about 1 year ago
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almost mirror of https://github.com/flatkinson/standardiser
- Host: GitHub
- URL: https://github.com/unixjunkie/standardizer
- Owner: UnixJunkie
- License: apache-2.0
- Created: 2019-05-29T02:15:34.000Z (about 7 years ago)
- Default Branch: master
- Last Pushed: 2019-05-29T03:11:28.000Z (about 7 years ago)
- Last Synced: 2025-01-31T09:31:08.864Z (over 1 year ago)
- Language: Jupyter Notebook
- Size: 67.5 MB
- Stars: 3
- Watchers: 1
- Forks: 1
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# standardiser
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 chemo-standardizer
```
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.