% Prolog theory for nitro aromatic and heteroaromatic compounds % It expects the Quintus libraries. Quanta bond type 7 is aromatic. :- [library(basics)]. :- [library(sets)]. %**************************************************************************** % Three benzene rings connected linearly anthracene(Drug,[Ring1,Ring2,Ring3]) :- benzene(Drug,Ring1), benzene(Drug,Ring2), Ring1 @> Ring2, interjoin(Ring1,Ring2,Join1), benzene(Drug,Ring3), Ring1 @> Ring3, Ring2 @> Ring3, interjoin(Ring2,Ring3,Join2), \+ interjoin(Join1,Join2,_), \+ members_bonded(Drug,Join1,Join2). % Three benzene rings connected in a curve phenanthrene(Drug,[Ring1,Ring2,Ring3]) :- benzene(Drug,Ring1), benzene(Drug,Ring2), Ring1 @> Ring2, interjoin(Ring1,Ring2,Join1), benzene(Drug,Ring3), Ring1 @> Ring3, Ring2 @> Ring3, interjoin(Ring2,Ring3,Join2), \+ interjoin(Join1,Join2,_), members_bonded(Drug,Join1,Join2). % Three benzene rings connected in a ball ball3(Drug,[Ring1,Ring2,Ring3]) :- benzene(Drug,Ring1), benzene(Drug,Ring2), Ring1 @> Ring2, interjoin(Ring1,Ring2,Join1), benzene(Drug,Ring3), Ring1 @> Ring3, Ring2 @> Ring3, interjoin(Ring2,Ring3,Join2), interjoin(Join1,Join2,_). members_bonded(Drug,Join1,Join2) :- member(J1,Join1), member(J2,Join2), bondd(Drug,J1,J2,7). %**************************************************************************** no_of_benzenes(Drug,No) :- setof(Ring,benzene(Drug,Ring),List), length(List,No). no_of_carbon_5_aromatic_rings(Drug,No) :- setof(Ring,carbon_5_aromatic_ring(Drug,Ring),List), length(List,No). no_of_carbon_6_rings(Drug,No) :- setof(Ring,carbon_6_ring(Drug,Ring),List), length(List,No). no_of_carbon_5_rings(Drug,No) :- setof(Ring,carbon_5_ring(Drug,Ring),List), length(List,No). no_of_hetero_aromatic_6_rings(Drug,No) :- setof(Ring,hetero_aromatic_6_ring(Drug,Ring),List), length(List,No). no_of_hetero_aromatic_5_rings(Drug,No) :- setof(Ring,hetero_aromatic_5_ring(Drug,Ring),List), length(List,No). %**************************************************************************** ring_size_6(Drug,Ring_list) :- atoms(Drug,6,Atom_list,_), ring6(Drug,Atom_list,Ring_list,_). ring_size_5(Drug,Ring_list) :- atoms(Drug,5,Atom_list,_), ring5(Drug,Atom_list,Ring_list,_). %**************************************************************************** % benzene - 6 membered carbon aromatic ring benzene(Drug,Ring_list) :- atoms(Drug,6,Atom_list,[c,c,c,c,c,c]), ring6(Drug,Atom_list,Ring_list,[7,7,7,7,7,7]). carbon_5_aromatic_ring(Drug,Ring_list) :- atoms(Drug,5,Atom_list,[c,c,c,c,c]), ring5(Drug,Atom_list,Ring_list,[7,7,7,7,7]). %**************************************************************************** carbon_6_ring(Drug,Ring_list) :- atoms(Drug,6,Atom_list,[c,c,c,c,c,c]), ring6(Drug,Atom_list,Ring_list,Bond_list), Bond_list \== [7,7,7,7,7,7]. carbon_5_ring(Drug,Ring_list) :- atoms(Drug,5,Atom_list,[c,c,c,c,c]), ring5(Drug,Atom_list,Ring_list,Bond_list), Bond_list \== [7,7,7,7,7]. %**************************************************************************** hetero_aromatic_6_ring(Drug,Ring_list) :- atoms(Drug,6,Atom_list,Type_list), Type_list \== [c,c,c,c,c,c], ring6(Drug,Atom_list,Ring_list,[7,7,7,7,7,7]). hetero_aromatic_5_ring(Drug,Ring_list) :- atoms(Drug,5,Atom_list,Type_list), Type_list \== [c,c,c,c,c], ring5(Drug,Atom_list,Ring_list,[7,7,7,7,7]). %**************************************************************************** atoms(Drug,1,[Atom],[T]) :- atm(Drug,Atom,T,_,_), T \== h. atoms(Drug,N1,[Atom1|[Atom2|List_a]],[T1|[T2|List_t]]) :- N1 > 1, N2 is N1 - 1, atoms(Drug,N2,[Atom2|List_a],[T2|List_t]), atm(Drug,Atom1,T1,_,_), Atom1 @> Atom2, T1 \== h. %**************************************************************************** ring6(Drug,[Atom1|List],[Atom1,Atom2,Atom4,Atom6,Atom5,Atom3], [Type1,Type2,Type3,Type4,Type5,Type6]) :- bondd(Drug,Atom1,Atom2,Type1), memberchk(Atom2,[Atom1|List]), bondd(Drug,Atom1,Atom3,Type2), memberchk(Atom3,[Atom1|List]), Atom3 @> Atom2, bondd(Drug,Atom2,Atom4,Type3), Atom4 \== Atom1, memberchk(Atom4,[Atom1|List]), bondd(Drug,Atom3,Atom5,Type4), Atom5 \== Atom1, memberchk(Atom5,[Atom1|List]), bondd(Drug,Atom4,Atom6,Type5), Atom6 \== Atom2, memberchk(Atom6,[Atom1|List]), bondd(Drug,Atom5,Atom6,Type6), Atom6 \== Atom3. ring5(Drug,[Atom1|List],[Atom1,Atom2,Atom4,Atom5,Atom3], [Type1,Type2,Type3,Type4,Type5]) :- bondd(Drug,Atom1,Atom2,Type1), memberchk(Atom2,[Atom1|List]), bondd(Drug,Atom1,Atom3,Type2), memberchk(Atom3,[Atom1|List]), Atom3 @> Atom2, bondd(Drug,Atom2,Atom4,Type3), Atom4 \== Atom1, memberchk(Atom4,[Atom1|List]), bondd(Drug,Atom3,Atom5,Type4), Atom5 \== Atom1, memberchk(Atom5,[Atom1|List]), bondd(Drug,Atom4,Atom5,Type5), Atom5 \== Atom2. %**************************************************************************** no_of_nitros(Drug,No) :- setof(Nitro,nitro(Drug,Nitro),List), length(List,No). nitro(Drug,[Atom0,Atom1,Atom2,Atom3]) :- atm(Drug,Atom1,n,38,_), bondd(Drug,Atom0,Atom1,1), bondd(Drug,Atom1,Atom2,2), atm(Drug,Atom2,o,40,_), bondd(Drug,Atom1,Atom3,2), Atom3 @> Atom2, atm(Drug,Atom3,o,40,_). %**************************************************************************** methyl(Drug,[Atom0,Atom1,Atom2,Atom3,Atom4]) :- atm(Drug,Atom1,c,10,_), bondd(Drug,Atom0,Atom1,1), atm(Drug,Atom0,Type,_,_), Type \== h, bondd(Drug,Atom1,Atom2,1), atm(Drug,Atom2,h,3,_), bondd(Drug,Atom1,Atom3,1), Atom3 @> Atom2, atm(Drug,Atom3,h,3,_), bondd(Drug,Atom1,Atom4,1), Atom4 @> Atom3, atm(Drug,Atom4,h,3,_). %**************************************************************************** % intersection(+Set1, +Set2, ?Intersection) interjoin(A,B,C) :- intersection(A,B,C), C \== []. %**************************************************************************** bondd(Drug,Atom1,Atom2,Type) :- bond(Drug,Atom1,Atom2,Type). bondd(Drug,Atom1,Atom2,Type) :- bond(Drug,Atom2,Atom1,Type). %****************************************************************************