Dataset Supporting"A Dimensional Reduction Framework to determine Peptide Specificity and Oncogenic Affinity Loss in Crk SH3 Domains"

dataset/ ├── Feature Extraction/ │ ├── extract_features.py │ ├── C-crk_C3G/ │ │ ├── C-crk_C3G_run11_distances.npy │ │ ├── C-crk_C3G_run12_distances.npy │ │ ├── C-crk_C3G_run21_distances.npy │ │ ├── C-crk_C3G_run22_distances.npy │ │ ├── C-crk_C3G_run31_distances.npy │ │ └── C-crk_C3G_run32_distances.npy │ ├── C-crk_SOS/ (6 .npy files: run11..run32) │ ├── V-crk_C3G/ (6 .npy files: run11..run32) │ └── V-crk_SOS/ (6 .npy files: run11..run32) ├── Starting Structure/ │ ├── c-crk C3G/ (run1.gro, run2.gro, run3.gro) │ ├── c-crk SOS/ (run1.gro, run2.gro, run3.gro) │ ├── v-crk C3G/ (run1.gro, run2.gro, run3.gro) │ └── v-crk SOS/ (run1.gro, run2.gro, run3.gro) └── VAE/ ├── model.py ├── train.py ├── training_loss.dat ├── validation_loss.dat └── weights_best.pth