Part 5 - Interconverting with other Packages#

Another powerful feature of sire is the ability to interconvert and work with other molecular modelling python packages.

You can also convert molecules between the sire format and the format of other popular molecular packages, e.g. rdkit, openmm, Gemmi and BioSimSpace.

This chapter will teach you how to do the conversion, and also how this conversion is used in sire to add functionality such as creation of molecules from smiles strings, rendering two-dimensional structure views of molecules, performing molecular dynamics and minimisation, and parameterising and solvating molecules.