Open BvB93 opened 4 years ago
Proposed syntax:
optional:
core:
symbol: 'Cl'
qd:
multi_ligand:
f: [0.3, 0.2, 0.1, 0.05]
mode: 'uniform'
ligands:
- 'OCCCCCCCCCC'
- 'OCCCCCCC'
- 'OCCCC'
and / or
optional:
core:
symbol: 'Cl'
qd:
multi_ligand:
dummy: ['F', 'Br', 'I']
ligands:
- 'OCCCCCCCCCC'
- 'OCCCCCCC'
- 'OCCCC'
Implementation of the dummy
-based approach is progressing nicely, the subset
-based approach will likelly be implemented the patch afterwards.
Implemented the dummy
-based approach in https://github.com/nlesc-nano/CAT/pull/92.