smiles stringlengths 1 27 | y listlengths 6 6 |
|---|---|
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CCC#N | [
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COC=O | [
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CN1CC1 | [
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OC1CC1 | [
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c1cc[nH]c1 | [
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c1ccoc1 | [
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c1cocn1 | [
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CC(C)(C)C | [
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CC(C)(C)O | [
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C#CC(C)=O | [
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CC(=O)C#N | [
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N#CC(=N)N | [
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C#CC(N)=O | [
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CC(=O)C=O | [
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N=C(N)C=O | [
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NC(=O)C=O | [
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C#CC(C)C | [
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CC(C)C#N | [
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CC(N)C#N | [
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C#CC(C)O | [
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CC(O)C#N | [
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CC(C)C=O | [
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CC(O)C=O | [
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CN(C)C=O | [
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CC(=O)CO | [
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CCC(C)=O | [
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CCC(N)=O | [
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CNC(C)=O | [
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CNC(N)=O | [
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COC(C)=N | [
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COC(C)=O | [
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COC(N)=O | [
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NC(=O)CO | [
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CC(C)CO | [
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CC(O)CO | [
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CCC(C)C | [
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CCC(C)O | [
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COC(C)C | [
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CC1(C)CC1 | [
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] |
CC1(C)CO1 | [
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] |
CC1(O)CC1 | [
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] |
N=C1CCO1 | [
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] |
O=C1CCC1 | [
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] |
O=C1CCN1 | [
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] |
O=C1CCO1 | [
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] |
O=C1CNC1 | [
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] |
O=C1COC1 | [
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] |
CC1CCC1 | [
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CC1CCO1 | [
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CC1COC1 | [
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] |
OC1CCC1 | [
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] |
OC1COC1 | [
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CC1CC1C | [
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] |
CC1CC1O | [
1.3092000484466553,
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0.08219999819993973,
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] |
End of preview. Expand in Data Studio
nico8771/qm9_clean — cleaned QM9
Each row is saved as a neutrally charged molecule using canonical SMILES plus the EDM-six DFT targets.
Source: torch_molecule QM9 (HuggingFace mirror). Code: https://github.com/Nico-Conti/flow-matching-molecules (
dataset/).
Schema
| column | type | description |
|---|---|---|
smiles |
string | canonical, kekulizable, single-fragment SMILES (post-sanitize) |
y |
list[float] | DFT targets, columns = mu, alpha, homo, lumo, gap, cv |
Pipeline
- Parse with RDKit; unparseable dropped.
- Standardize — remove stereochemistry, sanitize (QM9 is neutral).
- Kekulize over atom vocab (
C,N,O,F); atoms outside the vocab dropped. - Round-trip check —
smiles -> (X, E) -> mol -> smiles.
Bonds use 4 classes (none / single / double / triple). The six DFT properties are shipped with QM9 and are not RDKit-recomputable.
Drop / keep counts (this build)
| outcome | count |
|---|---|
drop_vocab |
1,845 |
kept |
132,040 |
Kept: 132,040 molecules.
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