CHEM scipion plugin
Documentation under development, sorry for the inconvenience
Base Scipion plugin defining objects and protocols for CHEMoinformatics and virtual drug screening
Full documentation can be found in the Scipion Chem official documentation page.
Install this plugin
You will need to use 3.0.0 version of Scipion to run these protocols. To install the plugin, you have two options:
Stable version (Currently not available)
scipion3 installp -p scipion-chemOR
through the plugin manager GUI by launching Scipion and following Configuration >> Plugins
Developer’s version
Download repository:
git clone https://github.com/scipion-chem/scipion-chem.gitSwitch to the desired branch (main as default):
Scipion-chem is constantly under development. If you want a relatively older an more stable version, use main branch (default). If you want the latest changes and developments, use the desired branch.
cd scipion-chem
git checkout main3. Install: The following comand will launch the installation of the plugin, together with some third-party programs
scipion3 installp -p . --develExternal software
External software currently installed by scipion-chem:
OpenBabel and RDKit: the main small molecule handlers and converters
MGLTools: additional utils for small molecules, docking, … (includes AutoDockTools)
JChemPaint: Java program to manually draw small molecules.
PyMol: main viewer of Scipion-Chem for small molecules and structures
VMD: secondary viewer of Scipion-Chem for structures and Molecular Dynamics
AliView: main viewer for sequences
PLIP: specialized viewer for docking interactions in PyMol
Buildbot status
Status devel version:
Status production version:
1 maintainer
Metadata
1 maintainer
Release files for scipion-chem 3.3.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| scipion_chem-3.3.3.tar.gz | 626.7 kB | Without provenance | Details for scipion_chem-3.3.3.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| scipion_chem-3.3.3-py3-none-any.whl | Python 3 | none | any | Details for scipion_chem-3.3.3-py3-none-any.whl |
Total release size: 1.4 MB
Release files / scipion_chem-3.3.3.tar.gz
| Download URL | scipion_chem-3.3.3.tar.gz |
|---|---|
| Size | 626.7 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.10.22
|
Release files / scipion_chem-3.3.3-py3-none-any.whl
| Download URL | scipion_chem-3.3.3-py3-none-any.whl |
|---|---|
| Size | 798.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
3a41eefeb74101bfe20ecd0172ac10914b741a1e38f32932a05487c1db69128f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.10.22
|
Security for scipion-chem 3.3.3
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None of the files in this release were uploaded with provenance metadata.
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