smartsqueryvisitortest.java

化学图形处理软件

    }
    public void testPattern210() throws Exception {
        visit("[!H0;F,Cl,Br,I,N+,$([OH]-*=[!#6]),+]");
    }
    public void testPattern211() throws Exception {
        visit("[CX3](=O)[OX2H1]");
    }
    public void testPattern212() throws Exception {
        visit("[CX3](=O)[OX1H0-,OX2H1]");
    }
    public void testPattern213() throws Exception {
        visit("[$([OH]-*=[!#6])]");
    }
    public void testPattern214() throws Exception { // Phosphoric_Acid 
        visit("[$(P(=[OX1])([$([OX2H]),$([OX1-]),$([OX2]P)])([$([OX2H]),$([OX1-]),$([OX2]P)])[$([OX2H]),$([OX1-]),$([OX2]P)]),$([P+]([OX1-])([$([OX" +
        		"2H]),$([OX1-]),$([OX2]P)])([$([OX2H]),$([OX1-]),$([OX2]P)])[$([OX2H]),$([OX1-]),$([OX2]P)])]");
    }
    public void testPattern215() throws Exception { // Sulfonic Acid. High specificity.
        visit("[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H,OX1H0-])]");
    }
    public void testPattern216() throws Exception { // Acyl Halide
        visit("[CX3](=[OX1])[F,Cl,Br,I]");
    }
    public void testPattern217() throws Exception {
        visit("[NX2-]");
    }
    public void testPattern218() throws Exception {
        visit("[OX2H+]=*");
    }
    public void testPattern219() throws Exception {
        visit("[OX3H2+]");
    }
    public void testPattern220() throws Exception {
        visit("[#6+]");
    }
    public void testPattern221() throws Exception {
        visit("[$([cX2+](:*):*)]");
    }
    public void testPattern222() throws Exception {
        visit("[$([NX1-]=[NX2+]=[NX1-]),$([NX1]#[NX2+]-[NX1-2])]");
    }
    public void testPattern223() throws Exception {
        visit("[+1]~*~*~[-1]");
    }
    public void testPattern224() throws Exception {
        visit("[$([!-0!-1!-2!-3!-4]~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~*~*~*~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~*~*~*~*~*~*~*~[!+0!+1!+2!+3!+4])]");
    }
    public void testPattern225() throws Exception {
        visit("([!-0!-1!-2!-3!-4].[!+0!+1!+2!+3!+4])");
    }
    public void testPattern226() throws Exception { // Hydrogen-bond acceptor, Only hits carbonyl and nitroso
        visit("[#6,#7;R0]=[#8]");
    }
    public void testPattern227() throws Exception { // Hydrogen-bond acceptor
        visit("[!$([#6,F,Cl,Br,I,o,s,nX3,#7v5,#15v5,#16v4,#16v6,*+1,*+2,*+3])]");
    }
    public void testPattern228() throws Exception {
        visit("[!$([#6,H0,-,-2,-3])]");
    }
    public void testPattern229() throws Exception {
        visit("[!H0;#7,#8,#9]");
    }
    public void testPattern230() throws Exception {
        visit("[O,N;!H0]-*~*-*=[$([C,N;R0]=O)]");
    }
    public void testPattern231() throws Exception {
        visit("[#6;X3v3+0]");
    }
    public void testPattern232() throws Exception {
        visit("[#7;X2v4+0]");
    }
    public void testPattern233() throws Exception { // Amino Acid
        visit("[$([$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N]),$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][" + 
        		"CX3](=[OX1])[OX2H,OX1-,N]),$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H]([*])[CX3](=[OX1])[OX2H,OX1-,N])]");
    }
    public void testPattern234() throws Exception {
        visit("[#6][CX3](=O)[$([OX2H0]([#6])[#6]),$([#7])]");
    }
    public void testPattern235() throws Exception {
        visit("[#8]=[C,N]-aaa[F,Cl,Br,I]");
    }
    public void testPattern236() throws Exception {
        visit("[O,N;!H0;R0]");
    }
    public void testPattern237() throws Exception {
        visit("[#8]=[C,N]");
    }
    public void testPattern238() throws Exception { // PCB
        visit("[$(c:cCl),$(c:c:cCl),$(c:c:c:cCl)]-[$(c:cCl),$(c:c:cCl),$(c:c:c:cCl)]");
    }
    public void testPattern239() throws Exception { // Imidazolium Nitrogen
        visit("[nX3r5+]:c:n");
    }
    public void testPattern240() throws Exception { // 1-methyl-2-hydroxy benzene with either a Cl or H at the 5 position.
        visit("[c;$([*Cl]),$([*H1])]1ccc(O)c(C)c1");
        visit("Cc1:c(O):c:c:[$(cCl),$([cH])]:c1");
    }
    public void testPattern241() throws Exception { // Nonstandard atom groups.
        visit("[!#1;!#2;!#3;!#5;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53]");
    } 
    public void testRing() throws Exception {
    	visit("[$([C;#12]=1CCCCC1)]");
    }    
    
    /**
     * From http://www.daylight.com/dayhtml_tutorials/languages/smarts/index.html
     */
    public void testPropertyCharge1() throws Exception {
    	assertEquals(0, match("[+1]", "[OH-].[Mg+2]"));
    }
    public void testPropertyCharge2() throws Exception {
    	assertEquals(1, match("[+1]", "COCC(O)Cn1ccnc1[N+](=O)[O-]"));
    }
    public void testPropertyCharge3() throws Exception {
    	assertEquals(1, match("[+1]", "[NH4+]"));
    }
    public void testPropertyCharge4() throws Exception {
    	assertEquals(0, match("[+1]", "CN1C(=O)N(C)C(=O)C(N(C)C=N2)=C12"));
    }
    public void testPropertyCharge5() throws Exception {
    	assertEquals(2, match("[+1]", "[Cl-].[Cl-].NC(=O)c2cc[n+](COC[n+]1ccccc1C=NO)cc2"));
    }
    public void testPropertyAromatic1() throws Exception {
    	int m = match("[a]", "c1cc(C)c(N)cc1");
    	assertEquals(6, m);
    }
    public void testPropertyAromatic2() throws Exception {
    	int m = match("[a]", "c1c(C)c(N)cnc1");
    	assertEquals(6, m);
    }
    public void testPropertyAromatic3() throws Exception {
    	int m = match("[a]", "c1(C)c(N)cco1");
    	assertEquals(5, m);
    }
    public void testPropertyAromatic4() throws Exception {
    	int m = match("[a]", "c1c(C)c(N)c[nH]1");
    	assertEquals(5, m);
    }
    public void testPropertyAromatic5() throws Exception {
    	int m = match("[a]", "O=n1ccccc1");
    	assertEquals(6, m);
    }  
    public void testPropertyAromatic6() throws Exception {
    	int m = match("[a]", "[O-][n+]1ccccc1");
    	assertEquals(6, m);
    }  
    public void testPropertyAromatic7() throws Exception {
    	int m = match("[a]", "c1ncccc1C1CCCN1C");
    	assertEquals(6, m);
    }  
    public void testPropertyAromatic8() throws Exception {
    	int m = match("[a]", "c1ccccc1C(=O)OC2CC(N3C)CCC3C2C(=O)OC");
    	assertEquals(6, m);
    }
    public void testPropertyAliphatic1() throws Exception {
    	int m = match("[A]", "c1cc(C)c(N)cc1");
    	assertEquals(2, m);
    }
    public void testPropertyAliphatic2() throws Exception {
    	int m = match("[A]", "CCO");
    	assertEquals(3, m);
    }
    public void testPropertyAliphatic3() throws Exception {
    	int m = match("[A]", "C=CC=CC=C");
    	assertEquals(6, m);
    }
    public void testPropertyAliphatic4() throws Exception {
    	int m = match("[A]", "CC(C)(C)C");
    	assertEquals(5, m);
    }
    public void testPropertyAliphatic5() throws Exception {
    	int m = match("[A]", "CCN(CC)C(=O)C1CN(C)C2CC3=CNc(ccc4)c3c4C2=C1");
    	assertEquals(15, m);
    }
    public void testPropertyAliphatic6() throws Exception {
    	int m = match("[A]", "N12CCC36C1CC(C(C2)=CCOC4CC5=O)C4C3N5c7ccccc76");
    	assertEquals(19, m);
    }
    public void testPropertyAtomicNumber1() throws Exception {
    	int m = match("[#6]", "c1cc(C)c(N)cc1");
    	assertEquals(7, m);    	
    }
    public void testPropertyAtomicNumber2() throws Exception {
    	int m = match("[#6]", "CCO");
    	assertEquals(2, m);    	
    }
    public void testPropertyAtomicNumber3() throws Exception {
    	int m = match("[#6]", "C=CC=CC=C-O");
    	assertEquals(6, m);    	
    }
    public void testPropertyAtomicNumber4() throws Exception {
    	int m = match("[#6]", "CC(C)(C)C");
    	assertEquals(5, m);    	
    }
    public void testPropertyAtomicNumber5() throws Exception {
    	int m = match("[#6]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(20, m);    	
    }
    public void testPropertyAtomicNumber6() throws Exception {
    	int m = match("[#6]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(17, m);    	
    }
    public void testPropertyAtomicNumber7() throws Exception {
    	int m = match("[#6]", "C123C5C(OC(=O)C)C=CC2C(N(C)CC1)Cc(ccc4OC(=O)C)c3c4O5");
    	assertEquals(21, m);    	
    }
    public void testPropertyR1() throws Exception {
    	int m = match("[R2]", "N12CCC36C1CC(C(C2)=CCOC4CC5=O)C4C3N5c7ccccc76");
    	assertEquals(7, m);     	
    }
    public void testPropertyR2() throws Exception {
    	int m = match("[R2]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(6, m);     	
    }
    public void testPropertyR3() throws Exception {
    	int m = match("[R2]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(4, m);     	
    }
    public void testPropertyR4() throws Exception {
    	int m = match("[R2]", "C123C5C(OC(=O)C)C=CC2C(N(C)CC1)Cc(ccc4OC(=O)C)c3c4O5");
    	assertEquals(4, m);     	
    }
    public void testPropertyR5() throws Exception {
    	int m = match("[R2]", "C1C(C)=C(C=CC(C)=CC=CC(C)=CCO)C(C)(C)C1");
    	assertEquals(0, m);
    }
    public void testPropertyr1() throws Exception {
    	int m = match("[r5]", "N12CCC36C1CC(C(C2)=CCOC4CC5=O)C4C3N5c7ccccc76");
    	assertEquals(9, m);
    }
    public void testPropertyr2() throws Exception {
    	int m = match("[r5]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(0, m);
    }
    public void testPropertyr3() throws Exception {
    	int m = match("[r5]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(5, m);
    }
    public void testPropertyr4() throws Exception {
    	int m = match("[r5]", "C123C5C(OC(=O)C)C=CC2C(N(C)CC1)Cc(ccc4OC(=O)C)c3c4O5");
    	assertEquals(5, m);
    }
    public void testPropertyr5() throws Exception {
    	int m = match("[r5]", "C1C(C)=C(C=CC(C)=CC=CC(C)=CCO)C(C)(C)C1");
    	assertEquals(5, m);
    }
    public void testPropertyValence1() throws Exception {
    	int m = match("[v4]", "C");
    	assertEquals(1, m);
    }
    public void testPropertyValence2() throws Exception {
    	int m = match("[v4]", "CCO");
    	assertEquals(2, m);
    }
    public void testPropertyValence3() throws Exception {
    	int m = match("[v4]", "[NH4+]");
    	assertEquals(1, m);
    }
    public void testPropertyValence4() throws Exception {
    	int m = match("[v4]", "CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O");
    	assertEquals(16, m);
    }
    public void testPropertyValence5() throws Exception {
    	int m = match("[v4]", "[Cl-].[Cl-].NC(=O)c2cc[n+](COC[n+]1ccccc1C=NO)cc2");
    	assertEquals(16, m);
    }   
    public void testPropertyX1() throws Exception {
    	int m = match("[X2]", "CCO");
    	assertEquals(1, m);
    }
    public void testPropertyX2() throws Exception {
    	int m = match("[X2]", "O");
    	assertEquals(1, m);
    }
    public void testPropertyX3() throws Exception {
    	int m = match("[X2]", "CCC(=O)CC");
    	assertEquals(0, m);
    }
    public void testPropertyX4() throws Exception {
    	int m = match("[X2]", "FC(Cl)=C=C(Cl)F");
    	assertEquals(1, m);
    }
    public void testPropertyX5() throws Exception {
    	int m = match("[X2]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(3, m);
    }
    public void testPropertyX6() throws Exception {
    	int m = match("[X2]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(3, m);
    }
    public void testPropertyD1() throws Exception {
    	int m = match("[D2]", "CCO");
    	assertEquals(1, m);
    }
    public void testPropertyD2() throws Exception {
    	int m = match("[D2]", "O");
    	assertEquals(0, m);
    }
    public void testPropertyD3() throws Exception {
    	int m = match("[D2]", "CCC(=O)CC");
    	assertEquals(2, m);
    }
    public void testPropertyD4() throws Exception {
    	int m = match("[D2]", "FC(Cl)=C=C(Cl)F");
    	assertEquals(1, m);
    }
    public void testPropertyD5() throws Exception {
    	int m = match("[D2]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(12, m);
    }
    public void testPropertyD6() throws Exception {
    	int m = match("[D2]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(8, m);
    }    
    public void testPropertyHAtom1() throws Exception {
    	int m = match("[H]", "[H+].[Cl-]");
    	assertEquals(1, m);    	
    }
    public void testPropertyHAtom2() throws Exception {
    	int m = match("[H]", "[2H]");
    	assertEquals(1, m);    	
    }
    public void testPropertyHAtom3() throws Exception {
    	int m = match("[H]", "[H][H]");
    	assertEquals(2, m);    	
    }
    public void testPropertyHAtom4() throws Exception {
    	int m = match("[H]", "[CH4]");
    	assertEquals(0, m);    	
    }
    public void testPropertyHAtom5() throws Exception {
    	int m = match("[H]", "[H]C([H])([H])[H]");
    	assertEquals(0, m);    	
    }
    public void testPropertyHTotal1() throws Exception {
    	int m = match("[H1]", "CCO");
    	assertEquals(1, m);    	
    }
    public void testPropertyHTotal2() throws Exception {
    	int m = match("[H1]", "[2H]C#C");
    	assertEquals(2, m);    	
    }
    public void testPropertyHTotal3() throws Exception {
    	int m = match("[H1]", "[H]C(C)(C)C");
    	assertEquals(1, m);    	
    }
    public void testPropertyHTotal4() throws Exception {
    	int m = match("[H1]", "COc1cc2c(ccnc2cc1)C(O)C4CC(CC3)C(C=C)CN34");
    	assertEquals(11, m);    	
    }
    public void testPropertyHTotal5() throws Exception {
    	int m = match("[H1]", "C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5");
    	assertEquals(10, m);    	
    }
    public void testPropertyHTotal6() throws Exception {
    	int m = match("[H1]", "[H][H]");