drugforge.alchemy.cli.utils.has_warhead

drugforge.alchemy.cli.utils.has_warhead(ligand: Ligand) → bool

Check if the molecule has a potential covalent warhead based on the presence of some simple SMARTS patterns.

Args:

ligand: The ligand which we should check for potential covalent warheads

Returns:

True if the ligand has a possible warhead else False.

Notes:

The list of possible warheads is not exhaustive and so the molecule may still be a covalent ligand.