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
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
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
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
