######################
## Rule-Of-3 filter ##
######################
#Lipinski's violations
max_lipinski = None
#filter by molecular weight
inf_mw = 0
sup_mw = 300
#Sum of hydrogen bond donors and acceptors
inf_hb = None
sup_hb = None
#hydrogen bond donors
inf_hbd = 0
sup_hbd = 3
#hydrogen bond acceptors
inf_hba = 0
sup_hba = 3
#heavy atoms
inf_hva = None
sup_hva = None
#number of rotable bonds
inf_nbb = 0
sup_nbb = 3
#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 = 0
sup_psa = 60
#LogP
inf_logp = -3
sup_logp = 3
#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