Getting Started

Installation

MolSystem is probably already installed in your SEAMM environment, but if not or if you wish to check, follow the directions for the SEAMM Installer. The graphical installer is the easiest to use. In the SEAMM conda environment, simply type:

seamm-installer

or use the shortcut if you installed one. Switch to the second tab, Components, and check for quickmin-step. If it is not installed, or can be updated, check the box next to it and click Install selected or Update selected as appropriate.

The non-graphical installer is also straightforward:

seamm-installer install --update molsystem

will ensure both that it is installed and up-to-date.

MolSystem is not directly tied to SEAMM, so can be used outside SEAMM. Install it from PyPI with pip (or uv) into any Python 3.10 or later environment:

pip install molsystem

Its compiled dependencies, RDKit and Open Babel, are installed automatically from their PyPI wheels on macOS, Linux and Windows. A conda-forge package also exists:

conda install -c conda-forge molsystem

but it lags the PyPI release, and you should not mix the two in one environment.

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That should be enough to get started. For more detail about the functionality in this plug-in, see the User Guide.