######################
## zinc filter ##
######################
#Lipinski's violations
max_lipinski = None
#filter by molecular weight
inf_mw = 60
sup_mw = 600
#Sum of hydrogen bond donors and acceptors
inf_hb = None
sup_hb = None
#hydrogen bond donors
inf_hbd = 0
sup_hbd = 6
#hydrogen bond acceptors
inf_hba = 0
sup_hba = 11
#heavy atoms
inf_hva = None
sup_hva = None
#number of rotable bonds
inf_nbb = 0
sup_nbb = 12
#number of rigid bonds
inf_nrb = 0
sup_nrb = 50
#number of rings
inf_nc = 0
sup_nc = 7
#size of the largest ring
max_ring = 12
#Polar Surface Area
inf_psa = 0
sup_psa = 150
#LogP
inf_logp = -4
sup_logp = 6
#number of formal charges
inf_cf = 0
sup_cf = 4
#sum of formal charges
inf_sc = -4
sup_sc = 4
#number of stereocenters
inf_ch = None
sup_ch = None
#ratio carbons / heteroatoms
inf_c = 3 #minimum number of carbon atoms
sup_c = None #maximum number of carbon atoms
inf_h = 0 #minimum number of heteroatoms
sup_h = None #maximum number of heteroatoms
inf_r = 0.0 #minimum ratio
sup_r = 2.0 #maximum ratio