Pytorch 1.0, python 3.0

Branch pytorch1.0 contains the updated code for this paper.

3DCNN_MQA

Deep convolutional networks for fold recognition. This repository has two branches: Release and helios. The Release branch contains the code to replicate the main results of the publication. The helios branch contains complete code to replicate all the plots and tables in the publication, however it is sparsely documented.

Preparation

Download the CASP_SCWRL and CASP11Stage1_SCWRL and CASP11Stage2_SCWRL datasets, upack them to some location.
Run the script scripts/Datasets/heliosChangePrefix.py. This script changes location of the datasets in the description files.
Compile the library. It compiles the CUDA procedures to load protein structures and other utilities. It requires Torch installation and CUDA version > 7.5. To build the library do the following steps:

cd src/Library
mkdir build
cd build
cmake ..
make

Training and Test

Launch training. The training takes approximatelly 2-3 days on TitanX Maxwell.

create directory models in the root of the repository (or somwhere else) and set -models_dir parameter everywhere accordingly
cd src/Training
change the datasets_dir parameter in the script runTrainingAgregate.sh and launch it

Test the model. The test phase takes around 2 hours.

cd src/Testing
change the datasets_dir parameter in the script testModelSampled.sh and launch it

In the end you will have the directory models/name_of_experiment where all the output data is stored. To visualize the results:

cd scripts/Figures
change the datasets_path parameters in the scripts plotTrainingProcess.py and plotTestResults.py and launch them.

The script output should look like this:

Last validation result QA4:  -0.364180809477 -0.639459024499 0.0843657142857
Epoch 66 -0.403769280154 -0.676949232063 0.0836771428571
Epoch 42 -0.394173258982 -0.680343481073 0.112994285714
Epoch 22 -0.383505056489 -0.6535814553 0.0762371428571
...

The outputs will be stored in models/name_of_experiment. Examples of figures you will obtain are:

CASP11Stage2_SCWRL_sFinal_funnels	kendall_validation

The script plotTestResults.py also outputs the performance measures on the test sets. Example output:

Test dataset:  CASP11Stage1_SCWRL
Num targets =  84
Excluded CAPRI target T0798
Excluded CAPRI target T0825
Excluded CAPRI target T0797
Num included targets =  81
Correlations:
Pearson =  -0.535246216884
Spearman =  -0.424928568326
Kendall =  -0.325462616687
Z-score: -1.2194271292
Loss: 0.0639580246914

The scipts plotTestResults.py and plotTrainingProcess.py also have the parameter models_dir, pointing to the directory with the saved experiments.

Pretrained model

You can download pretrained model as well as the output of RWPlus, ProQ# and VoroMQA algorithms.

Grad-CAM analysis

To replicate the Grad-CAM data from the paper you need to install PyMOL and its python bindings. The main script that generates the tables is src/Exploration/average_B_factors.py. Before running this script change the parameters in the beginning, specifically DATASETS_PATH. Also in the main part change variables generate, process, and make_table to True. This script takes approximately 4 hours to finish. The generated table can be then included in a LaTeX document and compiled using pdflatex. The raw data can be found in the directory GradCAM and the figures generated using PyMOL are in the directory GradCAMOutput. Here are a few examples: