Data, Models, and Python Code For: Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals
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资源简介：
Training data, models, and python code for the manuscript: Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals.
MOE descriptors of the METLIN SMRT dataset (original by Domingo-Almenara et. al. with RTs and structures available at: https://figshare.com/ndownloader/files/18130628), training scripts (python), UMAP, GMM, and SVR models with training splits results are within the SMRT_exp.zip file.
CSVs for feature importance for SVR models are standalone files.
创建时间：
2024-05-31
