ms_geology_apply_hydroxylation_ledger
Protonates chosen singly Si-coordinated O sites on a 2D p1 surface via an explicit site ledger, applying configurable OH bond-length and nonbonded-distance constraints.
Instructions
Protonate an explicit ledger of singly Si-coordinated O sites in a 2D p1 surface.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| sites | Yes | ||
| dry_run | No | ||
| max_atoms | Yes | ||
| output_slot | Yes | ||
| input_sha256 | Yes | ||
| idempotency_key | Yes | ||
| timeout_seconds | No | ||
| project_directory | Yes | ||
| confirmation_token | No | ||
| input_surface_structure | Yes | ||
| max_oh_bond_length_angstrom | Yes | ||
| min_oh_bond_length_angstrom | Yes | ||
| required_final_formal_charge_e | No | ||
| min_nonbonded_distance_angstrom | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||