###################### ## Rule-Of-5 filter ## ###################### #Lipinski's violations max_lipinski = 2 #filter by molecular weight inf_mw = None sup_mw = None #Sum of hydrogen bond donors and acceptors inf_hb = None sup_hb = None #hydrogen bond donors inf_hbd = None sup_hbd = None #hydrogen bond acceptors inf_hba = None sup_hba = None #heavy atoms inf_hva = None sup_hva = None #number of rotable bonds inf_nbb = None sup_nbb = None #number of rigid bonds inf_nrb = None sup_nrb = None #number of rings inf_nc = None sup_nc = None #size of the largest ring max_ring = None #Polar Surface Area inf_psa = None sup_psa = None #LogP inf_logp = None sup_logp = None #number of formal charges inf_cf = None sup_cf = None #sum of formal charges inf_sc = None sup_sc = None #number of stereocenters inf_ch = None sup_ch = None #ratio carbons / heteroatoms inf_c = None #minimum number of carbon atoms sup_c = None #maximum number of carbon atoms inf_h = None #minimum number of heteroatoms sup_h = None #maximum number of heteroatoms inf_r = None #minimum ratio sup_r = None #maximum ratio