Run_Program.py

###############################################################################
## PyPCM Version 1.0.0, October 2014.                                        ##
##                                                                           ## 
## Wiwat Owasirikul                                                          ##
##     Department of Radiological Technology, MedTech, Mahidol               ##
## Chanin Nantasenamat                                                       ##
##      Center of Data mining and bioimformatic, MedTech, Mahidol            ##
##                                                                           ##
###############################################################################


def ModuleMain():
    import sys
    if len(sys.argv) > 1:
        Rawfile = sys.argv[1]       #Determined your original file name
        Indicator = sys.argv[2]     #User defined name for saving
        Ligand_index = sys.argv[3]  #Ligand index [0-13] (see Descriptors_Extraction.py for more informs)
        Protein_index = sys.argv[4]  #Protein index [0-11] (see Descriptors_Extraction.py for more informs)
        Model_index = sys.argv[5]   #User defined PCM modeling 
        CV_Method = sys.argv[6]     #k-folds, LOO
        FeatureSelectionMode = sys.argv[7] #None,VIP
        SpiltMethod = sys.argv[8]          #Random, PCA, KMean, HC
        SpiltCriteria = float(sys.argv[9]) # 0.15 by default
        Iteration = int(sys.argv[10])       #20  by default
        NumPermute = int(sys.argv[11])      # 100  by default
    
    
    import Descriptors_Extraction as Ex
    import PCM_workflow as pcm

    userdefined = Ex.UserDefined(Rawfile,Indicator,Ligand_index,Protein_index, Model_index,
                             SpiltCriteria,CV_Method,FeatureSelectionMode, Iteration, 
                             NumPermute, SpiltMethod)
    DL,DP,Y, userdefined = Ex.AnalysisInputfile(userdefined)
    pcm.Xval(DL,DP,Y, userdefined)
    X, Y, H, harray, NumDes = pcm.Model_Selection(userdefined)
    ind_ext = pcm.Index_Train_Ext(X, userdefined)
    Mean, SD, YpTr, YpCv, YpExt = pcm.Prediction(X,Y,ind_ext, userdefined)
    Q2_intercept, Scamb = pcm.Yscrambling(X,Y, userdefined)
    pcm.Combine_array(NumDes, harray, Mean, SD, YpTr, YpCv, YpExt, Q2_intercept, Scamb, userdefined)   

if __name__ == '__main__':
    from multiprocessing import Process
    p = Process(target=ModuleMain)
    p.start()