Multi-ligand attachment

optional.qd.multi_ligand

All settings related to the multi-ligand attachment procedure.

Example:

optional:
    qd:
        multi_ligand:
            ligands:
                - OCCC
                - OCCCCCCC
                - OCCCCCCCCCCCC
            anchor:
                - F
                - Br
                - I

optional.qd.multi_ligand.ligands
Parameter

SMILES strings of to-be attached ligands.

Note that these ligands will be attached in addition to whichever ligands are specified in input_cores & input_ligands.

Note

This argument has no value be default and must thus be provided by the user.

optional.qd.multi_ligand.anchor
Parameter

Atomic number of symbol of the core anchor atoms.

The first anchor atom will be assigned to the first ligand in multi_ligand.ligands, the second anchor atom to the second ligand, etc.. The list’s length should consequently be of the same length as multi_ligand.ligands.

Works analogous to optional.core.anchor.

This optiona can alternatively be provided as optional.qd.multi_ligand.dummy.

Note

This argument has no value be default and must thus be provided by the user.