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
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
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 asmulti_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.