IRAS ML Predictions
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下载链接：
https://zenodo.org/record/7869213
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资源简介：
Contained in this repository are the large files required for running the code in the following GitHub repository: https://github.com/zfried/IRAS_ML_Predictions
fullDataset.csv contains all of the SMILES strings and length 70 feature vectors of the molecules used to train the mol2vec model.
mol2vec_model_final_70.pkl is the trained mol2vec model that produces length 70 molecular feature vectors.
prediction_molecules.csv contains all of the SMILES strings and length 89 feature vectors (including isotopic encoding) of the 84,863 molecules that are inputted into the trained model.
创建时间：
2023-04-28
