############## ## CNS ## ############## #Lipinski's violations max_lipinski = None #filter by molecular weight inf_mw = 135 sup_mw = 582 #hydrogen bond donors inf_hbd = 0 sup_hbd = 3 #hydrogen bond acceptors inf_hba = 0 sup_hba = 5 #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 = 3 sup_psa = 118 #LogP inf_logp = -0.2 sup_logp = 6.1 #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