dataset dict | links dict | modalities list | quality dict | tables list |
|---|---|---|---|---|
{
"id": "qm7_structures",
"title": "QM7 converted 3D structures",
"description": "Converted SDF geometries for the QM7 molecular collection. Use alongside the QM7 property tables, taking account of the documented conversion differences.",
"domain": "small_molecules",
"category": "quantum_chemistry",
"applic... | {
"studies": [],
"original_data": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/gdb7_v2.tar.gz",
"redistributor": null,
"built_on": null,
"source_files": [
{
"name": "gdb7_v2.tar.gz",
"url": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/gdb7_v2.tar.gz"
}
]
} | [
{
"kind": "file",
"modality": "source files",
"path": "files/gdb7_v2.tar.gz",
"url": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/gdb7_v2.tar.gz",
"description": "Original source file in its native format.",
"bytes": 1565206
}
] | {
"grade": "unmeasured",
"tags": [
{
"key": "origin",
"level": "info",
"label": "computed",
"detail": "Labels are computed (for example DFT or molecular dynamics)."
}
]
} | [] |
QM7 converted 3D structures
Converted SDF geometries for the QM7 molecular collection. Use alongside the QM7 property tables, taking account of the documented conversion differences.
Part of the Molecular Datasets collection.
Get started
Original files are available in their native formats.
Where the data comes from
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/gdb7_v2.tar.gz (2 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm7_structures", "files/gdb7_v2.tar.gz", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
Dataset notes
- The converted archive removes four spurious structures documented by DeepChem. Graph-conversion differences remain, including disconnected components in gdb7k_0000.xyz.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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