assess_jrmpnn_training_similarity
Measure how closely a molecule's SMILES matches a property's private JR-MPNN training set using mean Euclidean distance to the 10 nearest embeddings, without exposing private training data.
Instructions
Assess similarity to a property's private JR-MPNN training embeddings.
Uses mean Euclidean distance to the 10 nearest graph embeddings. Private Training SMILES, embeddings, and reference identifiers are never returned.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles | Yes | ||
| property_name | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||