IRAS ML Predictions
收藏Zenodo2023-04-27 更新2026-05-26 收录
下载链接：
https://zenodo.org/record/7869214
下载链接
链接失效反馈官方服务：
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.
提供机构：
Zenodo创建时间：
2023-04-27
