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The text was updated successfully, but these errors were encountered:
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'
Sorry, something went wrong.
Implementation of the dummy-based approach is progressing nicely, the subset-based approach will likelly be implemented the patch afterwards.
dummy
subset
Implemented the dummy-based approach in #92.
BvB93
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This might be changed at a later date.
The text was updated successfully, but these errors were encountered: