Implementation_codes/
-autoencoder_train_generate.py: Script to train the autoencoder with the MD trajectory (PDB format) as an input.
(Sample input files can be provided on request)
-run_python.sh: Running the autoencoder_train_generate.py script with customized entries i.e., epochs, batchsize, input file etc.
-generate_new_IDPs.py: Script for sampling new vectors and decoding full conformation using trained weights of the autoencoder.
Code runs smoothly with the following versions:
- python3.8 -m pip install tensorflow-gpu==2.4.1
- python3.8 -m pip install keras==2.4.3
- Works fine with CUDA 11.0 which nees to be defined in the LD_LIBRARY_PATH
Plot_histogram/ : Script to generate histogram plots used in Figure 3.
RMSD/ : Modified Bosco Ho C script for many-to-many RMSD and other python scripts for comparing many-to-many and one-to-many RMSDs.