← Features
molecule
molecule_graph
- Quality
- passed
- Dataset
- showcase-pubchem v1
- Pipeline version
- molecule_pipeline:0.1.0
- Created
- 8/5/2026, 6:04:03 PM
- Source hash
- 56de9fefcf1645df78a35f02ff437bcf080afd064ee8d85dd7e9a2c5c5e7b6db
- Source file
- 20919251-7748-495d-9120-6e378b486634
- Location
- features/local/showcase-local/sample_molecules.smi.molecule_graph.json
Compatible with
chempropgnn-admet
Checks passed
output_validation:molecule_graphcache_hit
Final output tensor
Download full JSON| Field | Type / shape | Preview |
|---|---|---|
| representation_type | string | "molecule_graph" |
| num_nodes | number | 14 |
| node_features | array[14][13] | [[1,0,0,0,0,0,0,0,0,0,0,1,0],[0,1,0,0,0,0,0,0,0,0,0,3,0],[1,0,0,0,0,0,0,0,0,0,0,2,0],[0,1,0,0,0,0,0,0,0,0,0,2,0],[1,0,0,0,0,0,0,0,0,0,0,3,0],[1,0,0,0,0,0,0,0,0,… |
| edge_index | array[30][2] | [[0,1],[1,0],[1,2],[2,1],[2,3],[3,2],[3,4],[4,3],[4,5],[5,4],[5,6],[6,5],[6,7],[7,6],[6,8],[8,6],[8,9],[9,8],[9,10],[10,9],[9,11],[11,9],[11,12],[12,11],[8,13],… |
| edge_features | array[30][1] | [[1],[1],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[2],[2],[1.5],[1.5],[1.5],[1.5],[2],[2],[1.5],[1.5],[1],[1],[1],[1],[1.5],[1.5],[1.5],[1.5]… |