Data and code for "Rotamer-Dependent Amino Acid Descriptors as Protein and Peptide Representation for Reactivity and Property Prediction"

Description This repository contains the code and data necessary to reproduce the results of the paper "Rotamer-Dependent Amino Acid Descriptors as Protein and Peptide Representation for Reactivity and Property Prediction", associated with the developed Python package rotadel. Content / ├── peptidy_study/ # case study on benchmarking peptide representations ├── clements_study/ # case study on predicting GluER-T36A selectivity └── modelling/ # modelling functionalities shared by `peptidy_study` and `clements_study` The folders peptidy_study and clements_study contain the code and data for the two case studies reported in the paper. For details on their content and how to run their code, see their README.md inside their respective folder. The folder modelling contains code for predictions and model interpretation used by both case studies. Its content is detailed in its README.md.