Documentation under development, sorry for the inconvenience

This is a Scipion plugin that offers different Schrodinger tools. These tools will make it possible to carry out different functions for Virtual Drug Screening (VDS)

Therefore, this plugin allows to use programs from the Schrodinger software suite within the Scipion framework.

Full documentation to this plugin can be found in the official documentation page.

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)

scipion installp -p scipion-chem-schrodinger

OR

• through the plugin manager GUI by launching Scipion and following Configuration >> Plugins

• Developer's version

1. Download repository:

git clone https://github.com/scipion-chem/scipion-chem-schrodinger.git

2. Switch to the desired branch (master or devel):

Scipion-chem-schrodinger is constantly under development and including new features. If you want a relatively older an more stable version, use master branch (default). If you want the latest changes and developments, user devel branch.

cd scipion-chem-schrodinger
git checkout devel

3. Install:

scipion3 installp -p path_to_scipion-chem-schrodinger --devel

• Binary files

Atom_struct_utils plugin is a pure Python module, no binary files are required.

The Schrodinger software must be installed separately, as it requires a license. You must either install it in the EM_ROOT (typically: SCIPION_HOME/software/em/Schrodinger2021-3) or define the Schrodinger path in scipion.conf as SCHRODINGER_HOME

• Tests

To check the installation, simply run the following Scipion test:

scipion3 tests schrodinger.tests.test_sitemap.TestSitemap

Status devel version:

Status production version: