Part 5 - Creating and Editing Molecules#
Another powerful feature of sire is the ability to create and
edit molecules. For example, you can add or remove atoms, bonds etc
from existing molecules, or you can create molecules from, e.g.
smiles strings,
or assemble molecules from fragments.
You can also convert molecules between the sire format and
the format of other popular molecular packages, e.g.
rdkit, openmm and
BioSimSpace, and can use
the functions in those packages for molecular editing.
This chapter will teach you how to do all of the above, starting from the simplest point, of creating a molecule from a smiles string.