Пример #1
0
def manageResult (l_ligand, name_final, l_out = []):
    
    pr_result = pathManage.result("final_" + name_final)
    # remove the folder 
#     pr_pi = pathManage.result("final/phosphates")
#     pr_ribose = pathManage.result("final/ribose")
    
    
    for name_lig in l_ligand : 
        l_p_smile = pathManage.findListSmileFile(name_lig)
        p_file_famile = pathManage.findFamilyFile (name_lig)
        for p_smile in l_p_smile : 
            if search("ribose", p_smile) and  search(".txt", p_smile) and search("smile", p_smile): 
                arrangeResult.globalArrangement(pr_result, p_smile, p_file_famile, name_lig, l_out) 
            elif search("smile", p_smile) and search(".txt", p_smile) : 
                arrangeResult.globalArrangement(pr_result, p_smile, p_file_famile, name_lig, l_out) 
        
    return 1
Пример #2
0
def manageResult(l_ligand, name_final, l_out=[]):

    pr_result = pathManage.result("final_" + name_final)
    # remove the folder
    #     pr_pi = pathManage.result("final/phosphates")
    #     pr_ribose = pathManage.result("final/ribose")

    for name_lig in l_ligand:
        l_p_smile = pathManage.findListSmileFile(name_lig)
        p_file_famile = pathManage.findFamilyFile(name_lig)
        for p_smile in l_p_smile:
            if search("ribose", p_smile) and search(
                    ".txt", p_smile) and search("smile", p_smile):
                arrangeResult.globalArrangement(pr_result, p_smile,
                                                p_file_famile, name_lig, l_out)
            elif search("smile", p_smile) and search(".txt", p_smile):
                arrangeResult.globalArrangement(pr_result, p_smile,
                                                p_file_famile, name_lig, l_out)

    return 1
Пример #3
0
def analysisSmile (substruct):

    l_p_smile = pathManage.findListSmileFile(substruct) 
    for p_smile in l_p_smile : 
        analysis.selectSmileCode(p_smile, minimal_length_smile = 4)
    return 1
Пример #4
0
def analysisSmile(substruct):

    l_p_smile = pathManage.findListSmileFile(substruct)
    for p_smile in l_p_smile:
        analysis.selectSmileCode(p_smile, minimal_length_smile=4)
    return 1