Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
Datasets:
dataset dict | links dict | modalities list | quality dict | tables list |
|---|---|---|---|---|
{
"id": "qm7_structures",
"title": "DeepChem QM7 converted SDF archive (gdb7_v2)",
"description": "DeepChem QM7 converted SDF archive (gdb7_v2); complete source artifact.",
"domain": "small_molecules",
"category": "quantum_chemistry",
"application": "quantum_chemistry/electronic_structure",
"evidence_tier... | {
"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 file, unchanged. No SMILES table was built from it.",
"bytes": 1565206
}
] | {
"grade": "unmeasured",
"tags": [
{
"key": "origin",
"level": "info",
"label": "computed",
"detail": "Label origin from the source's tags."
}
]
} | [] |
DeepChem QM7 converted SDF archive (gdb7_v2)
DeepChem QM7 converted SDF archive (gdb7_v2); complete source artifact.
Processed copy of qm7_structures from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
Where the data comes from
Data quality
Grade: unmeasured (rough; rules on the hub page).
- info: computed. Label origin from the source's tags.
Modalities
Besides SMILES and labels:
| Modality | Where | Content |
|---|---|---|
| source files | files/gdb7_v2.tar.gz (2 MB) |
Original file, unchanged. No SMILES table was built from it. |
Files are copied unchanged from the original source:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm7_structures", "files/gdb7_v2.tar.gz", repo_type="dataset")
Known issues
- This version removes four spurious structures documented by DeepChem, but has observed graph-conversion defects: the first purported methane record gdb7k_0000.xyz has five atoms, only two bonds and three disconnected components, yielding [H].[H].[H][C][H] with RDKit. Keep for provenance; do not assume it is a chemically correct original-geometry representation.
License
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/gdb7_v2.tar.gz) for its terms before reuse.
Citation
Cite the original study and data source:
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