← 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
- 2908012d4d1af71b20b6ce8aa15ec902a6ec288a21be1855d631a6045052fe25
- Source file
- ac85a30d-ddd7-464e-88f4-12dfd5ec641e
- Location
- features/chembl/showcase-chembl/CHEMBL112.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 | 11 |
| node_features | array[11][13] | [[1,0,0,0,0,0,0,0,0,0,0,1,0],[1,0,0,0,0,0,0,0,0,0,0,3,0],[0,0,1,0,0,0,0,0,0,0,0,1,0],[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[22][2] | [[0,1],[1,0],[1,2],[2,1],[1,3],[3,1],[3,4],[4,3],[4,5],[5,4],[5,6],[6,5],[6,7],[7,6],[7,8],[8,7],[7,9],[9,7],[9,10],[10,9],[10,4],[4,10]] |
| edge_features | array[22][1] | [[1],[1],[2],[2],[1],[1],[1],[1],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5],[1],[1],[1.5],[1.5],[1.5],[1.5],[1.5],[1.5]] |