submit_hydrogen_bond_basicity_workflow
Predict pKBHX values to quantify hydrogen bond acceptance for molecular interactions, solubility, and drug-receptor binding analysis.
Instructions
Submit a hydrogen bond basicity workflow to predict pKBHX values.
Args: initial_molecule: SMILES string representing the molecule do_csearch: Whether to perform conformer search before calculation (default: False) do_optimization: Whether to optimize geometry before calculation (default: False) name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Hydrogen bond basicity (pKBHX) quantifies the ability of a molecule to accept hydrogen bonds, which is important for understanding molecular interactions, solubility, and drug-receptor binding.
Returns: Workflow object representing the submitted workflow
Examples: # Basic hydrogen bond basicity prediction result = submit_hydrogen_bond_basicity_workflow( initial_molecule="CCO", name="Ethanol H-bond basicity" )
# With conformer search and optimization
result = submit_hydrogen_bond_basicity_workflow(
initial_molecule="c1ccc(cc1)N",
do_csearch=True,
do_optimization=True,
name="Aniline H-bond basicity (optimized)"
)
# Predict for a drug molecule
result = submit_hydrogen_bond_basicity_workflow(
initial_molecule="CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
do_csearch=True,
name="Caffeine H-bond basicity"
)Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule for hydrogen bond basicity prediction | |
| do_csearch | No | Whether to perform conformer search before calculation | |
| do_optimization | No | Whether to optimize the molecular geometry before calculation | |
| name | No | Workflow name for identification and tracking | Hydrogen Bond Basicity Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |