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.
1 maintainer
Release files for standardizer 0.1.7
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| standardizer-0.1.7.tar.gz | 2.5 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| standardizer-0.1.7-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 5.1 MB
Release files / standardizer-0.1.7.tar.gz
| Download URL | standardizer-0.1.7.tar.gz |
|---|---|
| Size | 2.5 MB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.1 CPython/3.6.7
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Release files / standardizer-0.1.7-py3-none-any.whl
| Download URL | standardizer-0.1.7-py3-none-any.whl |
|---|---|
| Size | 2.5 MB |
| Tags | Python 3 |
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twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.1 CPython/3.6.7
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