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--- |
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license: mit |
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tags: |
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- chemistry |
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- biology |
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pretty_name: PeptideMTR Pretraining Data |
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size_categories: |
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- 100M<n<1B |
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--- |
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# PeptideMTR Training Data |
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This repository contains the dataset for the **PeptideMTR** paper. It is designed for SMILES encoder models trained by masked-language modeling (MLM) and/or multi-target regression (MTR) tasks, focusing on mapping peptide sequences to biochemical properties. |
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Link to the manuscript will be added here when available. |
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## Dataset Summary |
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The dataset includes peptide sequences paired with **99 RDKit-derived descriptors** representing various physicochemical properties (e.g., molecular weight, LogP, surface area, and charge descriptors). |
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## Data Structure |
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* `SMILES`: The SMILES representation of the molecule. |
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* `descriptors`: 99 continuous numerical features generated via RDKit. |
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## Usage |
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To use this dataset with the Hugging Face `datasets` library: |
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```python |
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from datasets import load_dataset |
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ds = load_dataset("your-username/PeptideMTR_training_data") |
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``` |
