Lines Matching refs:parse
46 private void parse(String smarts, int flav) throws Exception { in parse() method in ParserTest
48 if (!Smarts.parse(builder.newAtomContainer(), smarts, flav)) in parse()
52 private void parse(String smarts) throws Exception { in parse() method in ParserTest
53 parse(smarts, Smarts.FLAVOR_LOOSE); in parse()
59 if (!Smarts.parse(builder.newAtomContainer(), "CCCJCCC")) { in errorHandling()
67 parse("*"); in testQueryAtomCreation()
72 parse("A"); in testAliphaticAtom()
77 parse("a"); in testAromaticAtom()
82 parse("[D2]"); in testDegree()
87 parse("[h3]"); in testImplicitHCount()
92 parse("[H2]"); in testTotalHCount()
100 parse("C-C"); in testSingleBond()
105 parse("C=C"); in testDoubleBond()
110 parse("C#C"); in testTripleBond()
115 parse("C:C"); in testAromaticBond()
120 parse("C~C"); in testAnyOrderBond()
128 parse("Sc1ccccc1"); in test2LetterSMARTS()
133 parse("[CX4]"); in testPattern1()
138 parse("[$([CX2](=C)=C)]"); in testPattern2()
143 parse("[$([CX3]=[CX3])]"); in testPattern3()
148 parse("[$([CX2]#C)]"); in testPattern4()
153 parse("[CX3]=[OX1]"); in testPattern5()
158 parse("[$([CX3]=[OX1]),$([CX3+]-[OX1-])]"); in testPattern6()
163 parse("[CX3](=[OX1])C"); in testPattern7()
168 parse("[OX1]=CN"); in testPattern8()
173 parse("[CX3](=[OX1])O"); in testPattern9()
178 parse("[CX3](=[OX1])[F,Cl,Br,I]"); in testPattern10()
183 parse("[CX3H1](=O)[#6]"); in testPattern11()
188 parse("[CX3](=[OX1])[OX2][CX3](=[OX1])"); in testPattern12()
193 parse("[NX3][CX3](=[OX1])[#6]"); in testPattern13()
198 parse("[NX3][CX3]=[NX3+]"); in testPattern14()
203 parse("[NX3,NX4+][CX3](=[OX1])[OX2,OX1-]"); in testPattern15()
208 parse("[NX3][CX3](=[OX1])[OX2H0]"); in testPattern16()
213 parse("[NX3,NX4+][CX3](=[OX1])[OX2H,OX1-]"); in testPattern17()
218 parse("[CX3](=O)[O-]"); in testPattern18()
223 parse("[CX3](=[OX1])(O)O"); in testPattern19()
228 parse("[CX3](=[OX1])([OX2])[OX2H,OX1H0-1]"); in testPattern20()
233 parse("[CX3](=O)[OX2H1]"); in testPattern21()
238 parse("[CX3](=O)[OX1H0-,OX2H1]"); in testPattern22()
243 parse("[NX3][CX2]#[NX1]"); in testPattern23()
248 parse("[#6][CX3](=O)[OX2H0][#6]"); in testPattern24()
253 parse("[#6][CX3](=O)[#6]"); in testPattern25()
258 parse("[OD2]([#6])[#6]"); in testPattern26()
263 parse("[H]"); in testPattern27()
268 parse("[!#1]"); in testPattern28()
273 parse("[H+]"); in testPattern29()
278 parse("[+H]"); in testPattern30()
283 parse("[NX3;H2,H1;!$(NC=O)]"); in testPattern31()
288 parse("[NX3][CX3]=[CX3]"); in testPattern32()
293 parse("[NX3;H2,H1;!$(NC=O)].[NX3;H2,H1;!$(NC=O)]"); in testPattern33()
298 parse("[NX3][$(C=C),$(cc)]"); in testPattern34()
303 parse("[NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]"); in testPattern35()
308 … parse("[NX3H2,NH3X4+][CX4H]([*])[CX3](=[OX1])[NX3,NX4+][CX4H]([*])[CX3](=[OX1])[OX2H,OX1-]"); in testPattern36()
313 parse("[$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H]([*])[CX3](=[OX1])[OX2H,OX1-,N]"); in testPattern37()
318 parse("[CH3X4]"); in testPattern38()
323 parse("[CH2X4][CH2X4][CH2X4][NHX3][CH0X3](=[NH2X3+,NHX2+0])[NH2X3]"); in testPattern39()
328 parse("[CH2X4][CX3](=[OX1])[NX3H2]"); in testPattern40()
333 parse("[CH2X4][CX3](=[OX1])[OH0-,OH]"); in testPattern41()
338 parse("[CH2X4][SX2H,SX1H0-]"); in testPattern42()
343 parse("[CH2X4][CH2X4][CX3](=[OX1])[OH0-,OH]"); in testPattern43()
348 parse("[$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][CX3](=[OX1])[OX2H,OX1-,N])]"); in testPattern44()
353 …parse("[CH2X4][#6X3]1:[$([#7X3H+,#7X2H0+0]:[#6X3H]:[#7X3H]),$([#7X3H])]:[#6X3H]:[$([#7X3H+,#7X2H0+… in testPattern45()
358 parse("[CHX4]([CH3X4])[CH2X4][CH3X4]"); in testPattern47()
363 parse("[CH2X4][CHX4]([CH3X4])[CH3X4]"); in testPattern48()
368 parse("[CH2X4][CH2X4][CH2X4][CH2X4][NX4+,NX3+0]"); in testPattern49()
373 parse("[CH2X4][CH2X4][SX2][CH3X4]"); in testPattern50()
378 parse("[CH2X4][cX3]1[cX3H][cX3H][cX3H][cX3H][cX3H]1"); in testPattern51()
383 … parse("[$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N]"); in testPattern52()
388 parse("[CH2X4][OX2H]"); in testPattern53()
393 parse("[NX3][CX3]=[SX1]"); in testPattern54()
398 parse("[CHX4]([CH3X4])[OX2H]"); in testPattern55()
403 parse("[CH2X4][cX3]1[cX3H][nX3H][cX3]2[cX3H][cX3H][cX3H][cX3H][cX3]12"); in testPattern56()
408 parse("[CH2X4][cX3]1[cX3H][cX3H][cX3]([OHX2,OH0X1-])[cX3H][cX3H]1"); in testPattern57()
413 parse("[CHX4]([CH3X4])[CH3X4]"); in testPattern58()
418 parse("[CH3X4]"); in testPattern59()
423 parse("[CH2X4][CH2X4][CH2X4][NHX3][CH0X3](=[NH2X3+,NHX2+0])[NH2X3]"); in testPattern60()
428 parse("[CH2X4][CX3](=[OX1])[NX3H2]"); in testPattern61()
433 parse("[CH2X4][CX3](=[OX1])[OH0-,OH]"); in testPattern62()
438 parse("[CH2X4][SX2H,SX1H0-]"); in testPattern63()
443 parse("[CH2X4][CH2X4][CX3](=[OX1])[OH0-,OH]"); in testPattern64()
448 …parse("[CH2X4][#6X3]1:[$([#7X3H+,#7X2H0+0]:[#6X3H]:[#7X3H]),$([#7X3H])]:[#6X3H]:[$([#7X3H+,#7X2H0+… in testPattern65()
453 parse("[CHX4]([CH3X4])[CH2X4][CH3X4]"); in testPattern67()
458 parse("[CH2X4][CHX4]([CH3X4])[CH3X4]"); in testPattern68()
463 parse("[CH2X4][CH2X4][CH2X4][CH2X4][NX4+,NX3+0]"); in testPattern69()
468 parse("[CH2X4][CH2X4][SX2][CH3X4]"); in testPattern70()
473 parse("[CH2X4][cX3]1[cX3H][cX3H][cX3H][cX3H][cX3H]1"); in testPattern71()
478 parse("[CH2X4][OX2H]"); in testPattern72()
483 parse("[CHX4]([CH3X4])[OX2H]"); in testPattern73()
488 parse("[CH2X4][cX3]1[cX3H][nX3H][cX3]2[cX3H][cX3H][cX3H][cX3H][cX3]12"); in testPattern74()
493 parse("[CH2X4][cX3]1[cX3H][cX3H][cX3]([OHX2,OH0X1-])[cX3H][cX3H]1"); in testPattern75()
498 parse("[CHX4]([CH3X4])[CH3X4]"); in testPattern76()
503 parse("[$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-])]"); in testPattern77()
508 parse("[$([NX1-]=[NX2+]=[NX1-]),$([NX1]#[NX2+]-[NX1-2])]"); in testPattern78()
513 parse("[#7]"); in testPattern79()
518 parse("[NX2]=N"); in testPattern80()
523 parse("[NX2]=[NX2]"); in testPattern81()
528 parse("[$([NX2]=[NX3+]([O-])[#6]),$([NX2]=[NX3+0](=[O])[#6])]"); in testPattern82()
533 parse("[$([#6]=[N+]=[N-]),$([#6-]-[N+]#[N])]"); in testPattern83()
538 parse("[$([nr5]:[nr5,or5,sr5]),$([nr5]:[cr5]:[nr5,or5,sr5])]"); in testPattern84()
543 parse("[NX3][NX3]"); in testPattern85()
548 parse("[NX3][NX2]=[*]"); in testPattern86()
553 parse("[CX3;$([C]([#6])[#6]),$([CH][#6])]=[NX2][#6]"); in testPattern87()
558 parse("[$([CX3]([#6])[#6]),$([CX3H][#6])]=[$([NX2][#6]),$([NX2H])]"); in testPattern88()
563 parse("[NX3+]=[CX3]"); in testPattern89()
568 parse("[CX3](=[OX1])[NX3H][CX3](=[OX1])"); in testPattern90()
573 parse("[CX3](=[OX1])[NX3H0]([#6])[CX3](=[OX1])"); in testPattern91()
578 parse("[CX3](=[OX1])[NX3H0]([NX3H0]([CX3](=[OX1]))[CX3](=[OX1]))[CX3](=[OX1])"); in testPattern92()
583 parse("[$([NX3](=[OX1])(=[OX1])O),$([NX3+]([OX1-])(=[OX1])O)]"); in testPattern93()
588 parse("[$([OX1]=[NX3](=[OX1])[OX1-]),$([OX1]=[NX3+]([OX1-])[OX1-])]"); in testPattern94()
593 parse("[NX1]#[CX2]"); in testPattern95()
598 parse("[CX1-]#[NX2+]"); in testPattern96()
603 parse("[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]"); in testPattern97()
608 parse("[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8].[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]"); in testPattern98()
613 parse("[NX2]=[OX1]"); in testPattern99()
618 parse("[$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])]"); in testPattern101()
623 parse("[OX2H]"); in testPattern102()
628 parse("[#6][OX2H]"); in testPattern103()
633 parse("[OX2H][CX3]=[OX1]"); in testPattern104()
638 parse("[OX2H]P"); in testPattern105()
643 parse("[OX2H][#6X3]=[#6]"); in testPattern106()
648 parse("[OX2H][cX3]:[c]"); in testPattern107()
653 parse("[OX2H][$(C=C),$(cc)]"); in testPattern108()
658 parse("[$([OH]-*=[!#6])]"); in testPattern109()
663 parse("[OX2,OX1-][OX2,OX1-]"); in testPattern110()
668 …parse("[$(P(=[OX1])([$([OX2H]),$([OX1-]),$([OX2]P)])([$([OX2H]),$([OX1-]),$([OX2]P)])[$([OX2H]),$(… in testPattern111()
674 …parse("[$(P(=[OX1])([OX2][#6])([$([OX2H]),$([OX1-]),$([OX2][#6])])[$([OX2H]),$([OX1-]),$([OX2][#6]… in testPattern112()
680 parse("[S-][CX3](=S)[#6]"); in testPattern113()
685 parse("[#6X3](=[SX1])([!N])[!N]"); in testPattern114()
690 parse("[SX2]"); in testPattern115()
695 parse("[#16X2H]"); in testPattern116()
700 parse("[#16!H0]"); in testPattern117()
705 parse("[NX3][CX3]=[SX1]"); in testPattern118()
710 parse("[#16X2H0]"); in testPattern119()
715 parse("[#16X2H0][!#16]"); in testPattern120()
720 parse("[#16X2H0][#16X2H0]"); in testPattern121()
725 parse("[#16X2H0][!#16].[#16X2H0][!#16]"); in testPattern122()
730 parse("[$([#16X3](=[OX1])[OX2H0]),$([#16X3+]([OX1-])[OX2H0])]"); in testPattern123()
735 parse("[$([#16X3](=[OX1])[OX2H,OX1H0-]),$([#16X3+]([OX1-])[OX2H,OX1H0-])]"); in testPattern124()
740 parse("[$([#16X4](=[OX1])=[OX1]),$([#16X4+2]([OX1-])[OX1-])]"); in testPattern125()
745 parse("[$([#16X4](=[OX1])(=[OX1])([#6])[#6]),$([#16X4+2]([OX1-])([OX1-])([#6])[#6])]"); in testPattern126()
750 …parse("[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H,OX1H0… in testPattern127()
755 … parse("[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H0]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H0])]"); in testPattern128()
760 parse("[$([#16X4]([NX3])(=[OX1])(=[OX1])[#6]),$([#16X4+2]([NX3])([OX1-])([OX1-])[#6])]"); in testPattern129()
765 parse("[SX4](C)(C)(=O)=N"); in testPattern130()
770 parse("[$([SX4](=[OX1])(=[OX1])([!O])[NX3]),$([SX4+2]([OX1-])([OX1-])([!O])[NX3])]"); in testPattern131()
775 parse("[$([#16X3]=[OX1]),$([#16X3+][OX1-])]"); in testPattern132()
780 parse("[$([#16X3](=[OX1])([#6])[#6]),$([#16X3+]([OX1-])([#6])[#6])]"); in testPattern133()
785 …parse("[$([#16X4](=[OX1])(=[OX1])([OX2H,OX1H0-])[OX2][#6]),$([#16X4+2]([OX1-])([OX1-])([OX2H,OX1H0… in testPattern134()
790 parse("[$([SX4](=O)(=O)(O)O),$([SX4+2]([O-])([O-])(O)O)]"); in testPattern135()
795 …parse("[$([#16X4](=[OX1])(=[OX1])([OX2][#6])[OX2][#6]),$([#16X4](=[OX1])(=[OX1])([OX2][#6])[OX2][#… in testPattern136()
800 …parse("[$([#16X4]([NX3])(=[OX1])(=[OX1])[OX2][#6]),$([#16X4+2]([NX3])([OX1-])([OX1-])[OX2][#6])]"); in testPattern137()
805 …parse("[$([#16X4]([NX3])(=[OX1])(=[OX1])[OX2H,OX1H0-]),$([#16X4+2]([NX3])([OX1-])([OX1-])[OX2H,OX1… in testPattern138()
810 parse("[#16X2][OX2H,OX1H0-]"); in testPattern139()
815 parse("[#16X2][OX2H0]"); in testPattern140()
820 parse("[#6][F,Cl,Br,I]"); in testPattern141()
825 parse("[F,Cl,Br,I]"); in testPattern142()
830 parse("[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I]"); in testPattern143()
835 parse("[CX3](=[OX1])[F,Cl,Br,I]"); in testPattern144()
840 parse("[$([#6X4@](*)(*)(*)*),$([#6X4@H](*)(*)*)]"); in testPattern145()
845 parse("[$([cX2+](:*):*)]"); in testPattern146()
850 parse("[$([cX3](:*):*),$([cX2+](:*):*)]"); in testPattern147()
855 parse("[$([cX3](:*):*),$([cX2+](:*):*),$([CX3]=*),$([CX2+]=*)]"); in testPattern148()
860 …parse("[$([nX3](:*):*),$([nX2](:*):*),$([#7X2]=*),$([NX3](=*)=*),$([#7X3+](-*)=*),$([#7X3+H]=*)]"); in testPattern149()
865 …parse("[$([#1X1][$([nX3](:*):*),$([nX2](:*):*),$([#7X2]=*),$([NX3](=*)=*),$([#7X3+](-*)=*),$([#7X3… in testPattern150()
870 parse("[$([NX4+]),$([NX3]);!$(*=*)&!$(*:*)]"); in testPattern151()
875 parse("[$([#1X1][$([NX4+]),$([NX3]);!$(*=*)&!$(*:*)])]"); in testPattern152()
880 parse("[$([$([NX3]=O),$([NX3+][O-])])]"); in testPattern153()
885 parse("[$([$([NX4]=O),$([NX4+][O-])])]"); in testPattern154()
890 parse("[$([$([NX4]=O),$([NX4+][O-,#0])])]"); in testPattern155()
895 parse("[$([NX4+]),$([NX4]=*)]"); in testPattern156()
900 parse("[$([SX3]=N)]"); in testPattern157()
905 parse("[$([SX1]=[#6])]"); in testPattern158()
910 parse("[$([NX1]#*)]"); in testPattern159()
915 parse("[$([OX2])]"); in testPattern160()
920 parse("[R0;D2][R0;D2][R0;D2][R0;D2]"); in testPattern161()
925 parse("[R0;D2]~[R0;D2]~[R0;D2]~[R0;D2]"); in testPattern162()
930 parse("[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]"); in testPattern163()
935 parse("[!$([#6+0]);!$(C(F)(F)F);!$(c(:[!c]):[!c])!$([#6]=,#[!#6])]"); in testPattern164()
940 parse("[$([#6+0]);!$(C(F)(F)F);!$(c(:[!c]):[!c])!$([#6]=,#[!#6])]"); in testPattern165()
945 parse("[$([SX1]~P)]"); in testPattern166()
950 parse("[$([NX3]C=N)]"); in testPattern167()
955 parse("[$([NX3]N=C)]"); in testPattern168()
960 parse("[$([NX3]N=N)]"); in testPattern169()
965 parse("[$([OX2]C=N)]"); in testPattern170()
970 parse("[!$(*#*)&!D1]-!@[!$(*#*)&!D1]"); in testPattern171()
975 parse("[$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))]"); in testPattern172()
980 parse("*-!:aa-!:*"); in testPattern173()
985 parse("*-!:aaa-!:*"); in testPattern174()
990 parse("*-!:aaaa-!:*"); in testPattern175()
995 parse("*-!@*"); in testPattern176()
1000 parse("*/,\\[R]=,:;@[R]/,\\*"); in testPattern177()
1005 parse("c12ccccc1cccc2"); in testPattern178()
1010 parse("[r;!r3;!r4;!r5;!r6;!r7]"); in testPattern179()
1015 parse("[sX2r5]"); in testPattern180()
1020 parse("[oX2r5]"); in testPattern181()
1025 parse("[cR1]1[cR1][cR1][cR1][cR1][cR1]1"); in testPattern182()
1030 parse("[cR1]1[cR1][cR1][cR1][cR1][cR1]1.[cR1]1[cR1][cR1][cR1][cR1][cR1]1"); in testPattern183()
1035 parse("[NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]"); in testPattern184()
1040 …parse("[$([$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N])… in testPattern185()
1047 … parse("[$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N]"); in testPattern186()
1052 parse("[$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][CX3](=[OX1])[OX2H,OX1-,N])]"); in testPattern187()
1057 parse("[$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H]([CH3X4])[CX3](=[OX1])[OX2H,OX1-,N]"); in testPattern188()
1062 parse("([$([CH3X4]),$([CH2X4][CH2X4][CH2X4][NHX3][CH0X3](=[NH2X3+,NHX2+0])[NH2X3])," in testPattern189()
1076 parse("[$([$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3]" in testPattern190()
1094 parse("[$([NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]);!$([$([$([NX3H,NX4H2+])," in testPattern191()
1112 parse("[$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-])]"); in testPattern192()
1117 parse("[$([NX1-]=[NX2+]=[NX1-]),$([NX1]#[NX2+]-[NX1-2])]"); in testPattern193()
1122 …parse("[$([$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-])]),$([$([NX1-]=[NX2+]=[NX1-]),$([NX1]#… in testPattern194()
1127 parse("[#16X2H0]"); in testPattern195()
1132 parse("[#16X2H0][!#16]"); in testPattern196()
1137 parse("[#16X2H0][#16X2H0]"); in testPattern197()
1142 parse("[#16X2H0][!#16].[#16X2H0][!#16]"); in testPattern198()
1147 parse("[OX2H,OX1H0-]"); in testPattern199()
1152 parse("[OX2H0]"); in testPattern200()
1157 parse("[H1,H0-]"); in testPattern201()
1162 parse("([Cl!$(Cl~c)].[c!$(c~Cl)])"); in testPattern202()
1167 parse("([Cl]).([c])"); in testPattern203()
1172 parse("([Cl].[c])"); in testPattern204()
1177 parse("[NX3;H2,H1;!$(NC=O)].[NX3;H2,H1;!$(NC=O)]"); in testPattern205()
1182 parse("[#0]"); in testPattern206()
1187 parse("[*!H0,#1]"); in testPattern207()
1192 parse("[#6!H0,#1]"); in testPattern208()
1197 parse("[H,#1]"); in testPattern209()
1202 parse("[!H0;F,Cl,Br,I,N+,$([OH]-*=[!#6]),+]"); in testPattern210()
1207 parse("[CX3](=O)[OX2H1]"); in testPattern211()
1212 parse("[CX3](=O)[OX1H0-,OX2H1]"); in testPattern212()
1217 parse("[$([OH]-*=[!#6])]"); in testPattern213()
1222 …parse("[$(P(=[OX1])([$([OX2H]),$([OX1-]),$([OX2]P)])([$([OX2H]),$([OX1-]),$([OX2]P)])[$([OX2H]),$(… in testPattern214()
1228 …parse("[$([#16X4](=[OX1])(=[OX1])([#6])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H,OX1H0… in testPattern215()
1233 parse("[CX3](=[OX1])[F,Cl,Br,I]"); in testPattern216()
1238 parse("[NX2-]"); in testPattern217()
1243 parse("[OX2H+]=*"); in testPattern218()
1248 parse("[OX3H2+]"); in testPattern219()
1253 parse("[#6+]"); in testPattern220()
1258 parse("[$([cX2+](:*):*)]"); in testPattern221()
1263 parse("[$([NX1-]=[NX2+]=[NX1-]),$([NX1]#[NX2+]-[NX1-2])]"); in testPattern222()
1268 parse("[+1]~*~*~[-1]"); in testPattern223()
1273 …parse("[$([!-0!-1!-2!-3!-4]~*~[!+0!+1!+2!+3!+4]),$([!-0!-1!-2!-3!-4]~*~*~[!+0!+1!+2!+3!+4]),$([!-0… in testPattern224()
1278 parse("([!-0!-1!-2!-3!-4].[!+0!+1!+2!+3!+4])"); in testPattern225()
1283 parse("[#6,#7;R0]=[#8]"); in testPattern226()
1288 parse("[!$([#6,F,Cl,Br,I,o,s,nX3,#7v5,#15v5,#16v4,#16v6,*+1,*+2,*+3])]"); in testPattern227()
1293 parse("[!$([#6,H0,-,-2,-3])]"); in testPattern228()
1298 parse("[!H0;#7,#8,#9]"); in testPattern229()
1303 parse("[O,N;!H0]-*~*-*=[$([C,N;R0]=O)]"); in testPattern230()
1308 parse("[#6;X3v3+0]"); in testPattern231()
1313 parse("[#7;X2v4+0]"); in testPattern232()
1318 …parse("[$([$([NX3H,NX4H2+]),$([NX3](C)(C)(C))]1[CX4H]([CH2][CH2][CH2]1)[CX3](=[OX1])[OX2H,OX1-,N])… in testPattern233()
1324 parse("[#6][CX3](=O)[$([OX2H0]([#6])[#6]),$([#7])]"); in testPattern234()
1329 parse("[#8]=[C,N]-aaa[F,Cl,Br,I]"); in testPattern235()
1334 parse("[O,N;!H0;R0]"); in testPattern236()
1339 parse("[#8]=[C,N]"); in testPattern237()
1344 parse("[$(c:cCl),$(c:c:cCl),$(c:c:c:cCl)]-[$(c:cCl),$(c:c:cCl),$(c:c:c:cCl)]"); in testPattern238()
1349 parse("[nX3r5+]:c:n"); in testPattern239()
1354 parse("Cc1:c(O):c:c:[$(cCl),$([cH])]:c1"); in testPattern240()
1359 parse("[!#1;!#2;!#3;!#5;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53]"); in testPattern241()
1364 parse("[$([C;#12]=1CCCCC1)]"); in testRing()
1369 parse("[H]"); in testHydrogen()
1374 parse("[^1]"); in testHybridizationNumber1()
1379 parse("[^1&N]"); in testHybridizationNumber2()
1384 parse("[^1&N,^2&C]"); in testHybridizationNumber3()
1389 parse("[^]"); in testHybridizationNumber4()
1394 parse("[^X]"); in testHybridizationNumber5()
1399 parse("[^0]"); in testHybridizationNumber6()
1404 parse("[^9]"); in testHybridizationNumber7()
1409 parse("[#X]"); in testNonCHHeavyAtom1()
1414 parse("C#[#X]"); in testNonCHHeavyAtom2()
1419 parse("[G14]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber1()
1424 parse("[G14,G15]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber2()
1429 parse("[G19]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber3()
1434 parse("[G0]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber4()
1439 parse("[G345]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber5()
1444 parse("[G]", Smarts.FLAVOR_CDK_LEGACY); in testPeriodicGroupNumber6()
1449 parse("[GA]"); in testPeriodicGroupNumber7()
1454 parse("[V,Cr,Mn,Nb,Mo,Tc,Ta,W,Re]"); in testGroup5Elements()
1458 parse("C "); in endOnSpace()
1462 parse("C\t"); in endOnTab()
1466 parse("C\n"); in endOnNewline()
1470 parse("C\r"); in endOnCarriageReturn()
1475 parse("C>"); in badReaction1()
1480 parse(">"); in badReaction2()
1485 parse(">C"); in badReaction3()
1490 parse("CC(C>C)C>CC"); in badReaction4()
1495 parse(">>"); in emptyReaction()
1500 parse("[C&x2X4:1]1-[C&x2X4:2]-[C&x2X4h2]-[N&x2X3h1]-[C&x2X4h2]-[C&x2X4h2]-1"); in atomMaps()
1505 …parse("[O!RX2:2]-[C&x2X3h0]1=[C&x2X3h1]-[C&x3X3h0]2=[C&x3X3h0](-[C&x2X4h2]-[C&x2X4h2]-[C&x2X3h0](=… in atomMaps2()
1512 parse("O=C1NCCSc2ccccc12"); in bug909()
1517 parse("-CCO"); in testBondPrefix()
1522 parse("CCO-"); in trailingBond()