scipion-chem-retrosynthesis 0.1

Scipion framework plugin for the use of retrosynthesis software tools

Retrosynthesis scipion plugin

Documentation under development, sorry for the inconvenience Scipion framework plugin for the use of retrosynthesis software tools.

Install this plugin

You will need to use Scipion3 to run these protocols.

Aizynthfinder, is installed automatically by Scipion.

• Install the stable version

  Through the plugin manager GUI by launching Scipion and following Others >> Plugin Manager

  or

scipion3 installp -p scipion-chem-retrosynthesis

• Developer’s version

  1. Download repository:

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

  2. Install:

  scipion3 installp -p /path/to/scipion-chem-retrosynthesis --devel

Protocols

This plugin contains the following protocols:

None for now

Packages & enviroments

Packages installed by this plugin can be located in /path/to/scipion/software/em/.

The following packages will be created:

• aizynthfinder-version

Where version is the current version of that specific package.

Also, the following conda enviroments will be created:

• aizynthfinder-version

As of today, Scipion does not automatically uninstall the conda enviroments created in the installation process when uninstalling a plugin, so keep this list in mind if you want to clean up some disk space if you need to uninstall this one.

External software

This plugin integrates the following software:

• Aizynthfinder: Tool for retrosynthetic planning.

Changelog

All the recent version changes can be found here.