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SpectrumWorld/SA-MolNMR-SI-240K

NMRTrans Dataset This dataset contains molecular structures paired with NMR spectral information. Each example includes a SMILES string, molecular formula, atom count, and tokenized NMR input containing both proton NMR and carbon NMR data. Dataset Details The dataset is organized into train, validation, and test splits: Split Examples Train 169,863 Validation 21,279 Test 21,298 Total 212,440 The train, validation, and test splits contain no… See the full description on the dataset page: https://huggingface.co/datasets/SpectrumWorld/SA-MolNMR-SI-240K.

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Dataset Card

NMRTrans Dataset

This dataset contains molecular structures paired with NMR spectral information. Each example includes a SMILES string, molecular formula, atom count, and tokenized NMR input containing both proton NMR and carbon NMR data.

Dataset Details

The dataset is organized into train, validation, and test splits:

Split	Examples
Train	169,863
Validation	21,279
Test	21,298
Total	212,440

The train, validation, and test splits contain no overlapping id or smiles values.

Features

Each row contains the following fields:

Field	Type	Description
`id`	integer	Unique example identifier.
`smiles`	string	Molecular structure represented as a SMILES string.
`atom_count`	integer	Number of atoms in the molecule.
`molecular_formula`	string	Molecular formula.
`tokenized_input`	string	JSON string containing both `1HNMR` and `13CNMR`.
`nmr_1h`	string	JSON string containing the proton NMR peak list.
`nmr_13c`	string	JSON string containing the carbon NMR chemical shifts.

The 1HNMR field is represented as a list of peaks. Each peak follows this structure:

text

[chemical_shift, range_or_uncertainty, multiplicity, integration, coupling_constants]

The 13CNMR field is represented as a list of carbon chemical shifts.

Example

json

{
  "id": 179878,
  "smiles": "COc1cc(Br)c(C2=N[C@@H](C(C)(C)C)CO2)cc1OC",
  "atom_count": 40,
  "molecular_formula": "C15H20BrNO3",
  "tokenized_input": "{\"1HNMR\": [[7.21, 0.0, \"s\", \"1H\", []], [7.08, 0.0, \"s\", \"1H\", []]], \"13CNMR\": [162.35, 150.79, 147.83]}",
  "nmr_1h": "[[7.21, 0.0, \"s\", \"1H\", []], [7.08, 0.0, \"s\", \"1H\", []]]",
  "nmr_13c": "[162.35, 150.79, 147.83]"
}

Intended Uses

This dataset can be used for molecular representation learning, NMR-conditioned molecular modeling, structure elucidation, and related cheminformatics tasks.

Data Statistics

Across the dataset:

—tokenized_input is valid JSON for all examples.
—Every example contains both 1HNMR and 13CNMR.
—There are no missing values in the core fields.
—The average molecule contains about 42 atoms.
—The average example contains about 9 proton NMR peaks and 15 carbon NMR shifts.

License

Please specify the license before using or redistributing this dataset.