aaronfeller/PeptideMTR_pretraining_data

--- license: mit tags: - chemistry - biology pretty_name: PeptideMTR Pretraining Data size_categories: - 100M<n<1B --- # PeptideMTR Training Data 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. Link to the manuscript will be added here when available. ## Dataset Summary 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). ## Data Structure * `SMILES`: The SMILES representation of the molecule. * `descriptors`: 99 continuous numerical features generated via RDKit. ## Usage To use this dataset with the Hugging Face `datasets` library: ```python from datasets import load_dataset ds = load_dataset("your-username/PeptideMTR_training_data") ```