functions

fegrow.fix_receptor(input_file: str, output_file: str, pH: float = 7.0)

Use PDBFixer to correct the input and add hydrogens with the given pH.

Parameters:

• input_file – The name of the pdb file which contains the receptor.

• output_file – The name of the pdb file the fixed receptor should be wrote to.

:param pH:The ph the pronation state should be fixed for.

fegrow.build_molecules(templates: Mol | List[Mol], r_groups: Mol | List[Mol] | int, attachment_points: List[int] | None = None)

For the given core molecule and list of attachment points

and r groups enumerate the possible molecules and return a list of them.

Parameters:

• template – The core scaffold molecule to attach the r groups to, or a list of them.

• r_group – The list of rdkit molecules which should be considered r groups or the RGroup Grid with highlighted molecules.

• attachment_points – The list of atom index in the core ligand that the r groups should be attached to. If it is empty, connecting points are sought out and matched.