@@ -21,7 +21,8 @@
 #include <RDGeneral/BoostEndInclude.h>
 
 namespace {
-struct Patterns {
+class Patterns {
+ public:
   RDKit::ROMol *bit_8;
   RDKit::ROMol *bit_11;
   RDKit::ROMol *bit_13;
// $Id$
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
//  Contribution from Roger Sayle
#include <vector>
#include "MACCS.h"
#include <DataStructs/ExplicitBitVect.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/MolOps.h>

#include <RDGeneral/BoostStartInclude.h>
#include <boost/flyweight.hpp>
#include <boost/flyweight/no_tracking.hpp>
#include <RDGeneral/BoostEndInclude.h>

namespace {
struct Patterns {
  RDKit::ROMol *bit_8;
  RDKit::ROMol *bit_11;
  RDKit::ROMol *bit_13;
  RDKit::ROMol *bit_14;
  RDKit::ROMol *bit_15;
  RDKit::ROMol *bit_16;
  RDKit::ROMol *bit_17;
  RDKit::ROMol *bit_19;
  RDKit::ROMol *bit_20;
  RDKit::ROMol *bit_21;
  RDKit::ROMol *bit_22;
  RDKit::ROMol *bit_23;
  RDKit::ROMol *bit_24;
  RDKit::ROMol *bit_25;
  RDKit::ROMol *bit_26;
  RDKit::ROMol *bit_28;
  RDKit::ROMol *bit_30;
  RDKit::ROMol *bit_31;
  RDKit::ROMol *bit_32;
  RDKit::ROMol *bit_33;
  RDKit::ROMol *bit_34;
  RDKit::ROMol *bit_36;
  RDKit::ROMol *bit_37;
  RDKit::ROMol *bit_38;
  RDKit::ROMol *bit_39;
  RDKit::ROMol *bit_40;
  RDKit::ROMol *bit_41;
  RDKit::ROMol *bit_43;
  RDKit::ROMol *bit_44;
  RDKit::ROMol *bit_45;
  RDKit::ROMol *bit_47;
  RDKit::ROMol *bit_48;
  RDKit::ROMol *bit_49;
  RDKit::ROMol *bit_50;
  RDKit::ROMol *bit_51;
  RDKit::ROMol *bit_52;
  RDKit::ROMol *bit_53;
  RDKit::ROMol *bit_54;
  RDKit::ROMol *bit_55;
  RDKit::ROMol *bit_56;
  RDKit::ROMol *bit_57;
  RDKit::ROMol *bit_58;
  RDKit::ROMol *bit_59;
  RDKit::ROMol *bit_60;
  RDKit::ROMol *bit_61;
  RDKit::ROMol *bit_62;
  RDKit::ROMol *bit_63;
  RDKit::ROMol *bit_64;
  RDKit::ROMol *bit_65;
  RDKit::ROMol *bit_66;
  RDKit::ROMol *bit_67;
  RDKit::ROMol *bit_68;
  RDKit::ROMol *bit_69;
  RDKit::ROMol *bit_70;
  RDKit::ROMol *bit_71;
  RDKit::ROMol *bit_72;
  RDKit::ROMol *bit_73;
  RDKit::ROMol *bit_74;
  RDKit::ROMol *bit_75;
  RDKit::ROMol *bit_76;
  RDKit::ROMol *bit_77;
  RDKit::ROMol *bit_78;
  RDKit::ROMol *bit_79;
  RDKit::ROMol *bit_80;
  RDKit::ROMol *bit_81;
  RDKit::ROMol *bit_82;
  RDKit::ROMol *bit_83;
  RDKit::ROMol *bit_84;
  RDKit::ROMol *bit_85;
  RDKit::ROMol *bit_86;
  RDKit::ROMol *bit_87;
  RDKit::ROMol *bit_89;
  RDKit::ROMol *bit_90;
  RDKit::ROMol *bit_91;
  RDKit::ROMol *bit_92;
  RDKit::ROMol *bit_93;
  RDKit::ROMol *bit_94;
  RDKit::ROMol *bit_95;
  RDKit::ROMol *bit_96;
  RDKit::ROMol *bit_97;
  RDKit::ROMol *bit_98;
  RDKit::ROMol *bit_99;
  RDKit::ROMol *bit_100;
  RDKit::ROMol *bit_101;
  RDKit::ROMol *bit_102;
  RDKit::ROMol *bit_104;
  RDKit::ROMol *bit_105;
  RDKit::ROMol *bit_106;
  RDKit::ROMol *bit_107;
  RDKit::ROMol *bit_108;
  RDKit::ROMol *bit_109;
  RDKit::ROMol *bit_110;
  RDKit::ROMol *bit_111;
  RDKit::ROMol *bit_112;
  RDKit::ROMol *bit_113;
  RDKit::ROMol *bit_114;
  RDKit::ROMol *bit_115;
  RDKit::ROMol *bit_116;
  RDKit::ROMol *bit_117;
  RDKit::ROMol *bit_118;
  RDKit::ROMol *bit_119;
  RDKit::ROMol *bit_120;
  RDKit::ROMol *bit_121;
  RDKit::ROMol *bit_122;
  RDKit::ROMol *bit_123;
  RDKit::ROMol *bit_124;
  RDKit::ROMol *bit_126;
  RDKit::ROMol *bit_127;
  RDKit::ROMol *bit_128;
  RDKit::ROMol *bit_129;
  RDKit::ROMol *bit_131;
  RDKit::ROMol *bit_132;
  RDKit::ROMol *bit_133;
  RDKit::ROMol *bit_135;
  RDKit::ROMol *bit_136;
  RDKit::ROMol *bit_137;
  RDKit::ROMol *bit_138;
  RDKit::ROMol *bit_139;
  RDKit::ROMol *bit_140;
  RDKit::ROMol *bit_141;
  RDKit::ROMol *bit_142;
  RDKit::ROMol *bit_144;
  RDKit::ROMol *bit_145;
  RDKit::ROMol *bit_147;
  RDKit::ROMol *bit_148;
  RDKit::ROMol *bit_149;
  RDKit::ROMol *bit_150;
  RDKit::ROMol *bit_151;
  RDKit::ROMol *bit_152;
  RDKit::ROMol *bit_154;
  RDKit::ROMol *bit_155;
  RDKit::ROMol *bit_156;
  RDKit::ROMol *bit_157;
  RDKit::ROMol *bit_158;
  RDKit::ROMol *bit_162;
  RDKit::ROMol *bit_165;
  Patterns()
      : bit_8(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~1")),
        bit_11(RDKit::SmartsToMol("*1~*~*~*~1")),
        bit_13(RDKit::SmartsToMol("[#8]~[#7](~[#6])~[#6]")),
        bit_14(RDKit::SmartsToMol("[#16]-[#16]")),
        bit_15(RDKit::SmartsToMol("[#8]~[#6](~[#8])~[#8]")),
        bit_16(RDKit::SmartsToMol("[!#6!#1]1~*~*~1")),
        bit_17(RDKit::SmartsToMol("[#6]#[#6]")),
        bit_19(RDKit::SmartsToMol("*1~*~*~*~*~*~*~1")),
        bit_20(RDKit::SmartsToMol("[#14]")),
        bit_21(RDKit::SmartsToMol("[#6]=[#6](~[!#6!#1])~[!#6!#1]")),
        bit_22(RDKit::SmartsToMol("*1~*~*~1")),
        bit_23(RDKit::SmartsToMol("[#7]~[#6](~[#8])~[#8]")),
        bit_24(RDKit::SmartsToMol("[#7]-[#8]")),
        bit_25(RDKit::SmartsToMol("[#7]~[#6](~[#7])~[#7]")),
        bit_26(RDKit::SmartsToMol("[#6]=@[#6](@*)@*")),
        bit_28(RDKit::SmartsToMol("[!#6!#1]~[CH2]~[!#6!#1]")),
        bit_30(RDKit::SmartsToMol("[#6]~[!#6!#1](~[#6])(~[#6])~*")),
        bit_31(RDKit::SmartsToMol("[!#6!#1]~[F,Cl,Br,I]")),
        bit_32(RDKit::SmartsToMol("[#6]~[#16]~[#7]")),
        bit_33(RDKit::SmartsToMol("[#7]~[#16]")),
        bit_34(RDKit::SmartsToMol("[CH2]=*")),
        bit_36(RDKit::SmartsToMol("[#16R]")),
        bit_37(RDKit::SmartsToMol("[#7]~[#6](~[#8])~[#7]")),
        bit_38(RDKit::SmartsToMol("[#7]~[#6](~[#6])~[#7]")),
        bit_39(RDKit::SmartsToMol("[#8]~[#16](~[#8])~[#8]")),
        bit_40(RDKit::SmartsToMol("[#16]-[#8]")),
        bit_41(RDKit::SmartsToMol("[#6]#[#7]")),
        bit_43(RDKit::SmartsToMol("[!#6!#1!H0]~*~[!#6!#1!H0]")),
        bit_44(RDKit::SmartsToMol(
            "[!#1;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#35;!#53]")),
        bit_45(RDKit::SmartsToMol("[#6]=[#6]~[#7]")),
        bit_47(RDKit::SmartsToMol("[#16]~*~[#7]")),
        bit_48(RDKit::SmartsToMol("[#8]~[!#6!#1](~[#8])~[#8]")),
        bit_49(RDKit::SmartsToMol("[!+0]")),
        bit_50(RDKit::SmartsToMol("[#6]=[#6](~[#6])~[#6]")),
        bit_51(RDKit::SmartsToMol("[#6]~[#16]~[#8]")),
        bit_52(RDKit::SmartsToMol("[#7]~[#7]")),
        bit_53(RDKit::SmartsToMol("[!#6!#1!H0]~*~*~*~[!#6!#1!H0]")),
        bit_54(RDKit::SmartsToMol("[!#6!#1!H0]~*~*~[!#6!#1!H0]")),
        bit_55(RDKit::SmartsToMol("[#8]~[#16]~[#8]")),
        bit_56(RDKit::SmartsToMol("[#8]~[#7](~[#8])~[#6]")),
        bit_57(RDKit::SmartsToMol("[#8R]")),
        bit_58(RDKit::SmartsToMol("[!#6!#1]~[#16]~[!#6!#1]")),
        bit_59(RDKit::SmartsToMol("[#16]!:*:*")),
        bit_60(RDKit::SmartsToMol("[#16]=[#8]")),
        bit_61(RDKit::SmartsToMol("*~[#16](~*)~*")),
        bit_62(RDKit::SmartsToMol("*@*!@*@*")),
        bit_63(RDKit::SmartsToMol("[#7]=[#8]")),
        bit_64(RDKit::SmartsToMol("*@*!@[#16]")),
        bit_65(RDKit::SmartsToMol("c:n")),
        bit_66(RDKit::SmartsToMol("[#6]~[#6](~[#6])(~[#6])~*")),
        bit_67(RDKit::SmartsToMol("[!#6!#1]~[#16]")),
        bit_68(RDKit::SmartsToMol("[!#6!#1!H0]~[!#6!#1!H0]")),
        bit_69(RDKit::SmartsToMol("[!#6!#1]~[!#6!#1!H0]")),
        bit_70(RDKit::SmartsToMol("[!#6!#1]~[#7]~[!#6!#1]")),
        bit_71(RDKit::SmartsToMol("[#7]~[#8]")),
        bit_72(RDKit::SmartsToMol("[#8]~*~*~[#8]")),
        bit_73(RDKit::SmartsToMol("[#16]=*")),
        bit_74(RDKit::SmartsToMol("[CH3]~*~[CH3]")),
        bit_75(RDKit::SmartsToMol("*!@[#7]@*")),
        bit_76(RDKit::SmartsToMol("[#6]=[#6](~*)~*")),
        bit_77(RDKit::SmartsToMol("[#7]~*~[#7]")),
        bit_78(RDKit::SmartsToMol("[#6]=[#7]")),
        bit_79(RDKit::SmartsToMol("[#7]~*~*~[#7]")),
        bit_80(RDKit::SmartsToMol("[#7]~*~*~*~[#7]")),
        bit_81(RDKit::SmartsToMol("[#16]~*(~*)~*")),
        bit_82(RDKit::SmartsToMol("*~[CH2]~[!#6!#1!H0]")),
        bit_83(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~*~1")),
        bit_84(RDKit::SmartsToMol("[NH2]")),
        bit_85(RDKit::SmartsToMol("[#6]~[#7](~[#6])~[#6]")),
        bit_86(RDKit::SmartsToMol("[C;H2,H3][!#6!#1][C;H2,H3]")),
        bit_87(RDKit::SmartsToMol("[F,Cl,Br,I]!@*@*")),
        bit_89(RDKit::SmartsToMol("[#8]~*~*~*~[#8]")),
        bit_90(RDKit::SmartsToMol(
            "[$([!#6!#1!H0]~*~*~[CH2]~*),$([!#6!#1!H0R]1@[R]@[R]@[CH2R]1),$([!#"
            "6!#1!H0]~[R]1@[R]@[CH2R]1)]")),
        bit_91(RDKit::SmartsToMol(
            "[$([!#6!#1!H0]~*~*~*~[CH2]~*),$([!#6!#1!H0R]1@[R]@[R]@[R]@[CH2R]1)"
            ",$([!#6!#1!H0]~[R]1@[R]@[R]@[CH2R]1),$([!#6!#1!H0]~*~[R]1@[R]@["
            "CH2R]1)]")),
        bit_92(RDKit::SmartsToMol("[#8]~[#6](~[#7])~[#6]")),
        bit_93(RDKit::SmartsToMol("[!#6!#1]~[CH3]")),
        bit_94(RDKit::SmartsToMol("[!#6!#1]~[#7]")),
        bit_95(RDKit::SmartsToMol("[#7]~*~*~[#8]")),
        bit_96(RDKit::SmartsToMol("*1~*~*~*~*~1")),
        bit_97(RDKit::SmartsToMol("[#7]~*~*~*~[#8]")),
        bit_98(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~*~*~1")),
        bit_99(RDKit::SmartsToMol("[#6]=[#6]")),
        bit_100(RDKit::SmartsToMol("*~[CH2]~[#7]")),
        bit_101(RDKit::SmartsToMol(
            "[$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@"
            "[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]"
            "1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@["
            "R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@["
            "R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@["
            "R]@[R]@[R]@[R]@[R]@1)]")),
        bit_102(RDKit::SmartsToMol("[!#6!#1]~[#8]")),
        bit_104(RDKit::SmartsToMol("[!#6!#1!H0]~*~[CH2]~*")),
        bit_105(RDKit::SmartsToMol("*@*(@*)@*")),
        bit_106(RDKit::SmartsToMol("[!#6!#1]~*(~[!#6!#1])~[!#6!#1]")),
        bit_107(RDKit::SmartsToMol("[F,Cl,Br,I]~*(~*)~*")),
        bit_108(RDKit::SmartsToMol("[CH3]~*~*~*~[CH2]~*")),
        bit_109(RDKit::SmartsToMol("*~[CH2]~[#8]")),
        bit_110(RDKit::SmartsToMol("[#7]~[#6]~[#8]")),
        bit_111(RDKit::SmartsToMol("[#7]~*~[CH2]~*")),
        bit_112(RDKit::SmartsToMol("*~*(~*)(~*)~*")),
        bit_113(RDKit::SmartsToMol("[#8]!:*:*")),
        bit_114(RDKit::SmartsToMol("[CH3]~[CH2]~*")),
        bit_115(RDKit::SmartsToMol("[CH3]~*~[CH2]~*")),
        bit_116(
            RDKit::SmartsToMol("[$([CH3]~*~*~[CH2]~*),$([CH3]~*1~*~[CH2]1)]")),
        bit_117(RDKit::SmartsToMol("[#7]~*~[#8]")),
        bit_118(RDKit::SmartsToMol("[$(*~[CH2]~[CH2]~*),$(*1~[CH2]~[CH2]1)]")),
        bit_119(RDKit::SmartsToMol("[#7]=*")),
        bit_120(RDKit::SmartsToMol("[!#6R]")),
        bit_121(RDKit::SmartsToMol("[#7R]")),
        bit_122(RDKit::SmartsToMol("*~[#7](~*)~*")),
        bit_123(RDKit::SmartsToMol("[#8]~[#6]~[#8]")),
        bit_124(RDKit::SmartsToMol("[!#6!#1]~[!#6!#1]")),
        bit_126(RDKit::SmartsToMol("*!@[#8]!@*")),
        bit_127(RDKit::SmartsToMol("*@*!@[#8]")),
        bit_128(RDKit::SmartsToMol(
            "[$(*~[CH2]~*~*~*~[CH2]~*),$([R]1@[CH2R]@[R]@[R]@[R]@[CH2R]1),$(*~["
            "CH2]~[R]1@[R]@[R]@[CH2R]1),$(*~[CH2]~*~[R]1@[R]@[CH2R]1)]")),
        bit_129(RDKit::SmartsToMol(
            "[$(*~[CH2]~*~*~[CH2]~*),$([R]1@[CH2]@[R]@[R]@[CH2R]1),$(*~[CH2]~["
            "R]1@[R]@[CH2R]1)]")),
        bit_131(RDKit::SmartsToMol("[!#6!#1!H0]")),
        bit_132(RDKit::SmartsToMol("[#8]~*~[CH2]~*")),
        bit_133(RDKit::SmartsToMol("*@*!@[#7]")),
        bit_135(RDKit::SmartsToMol("[#7]!:*:*")),
        bit_136(RDKit::SmartsToMol("[#8]=*")),
        bit_137(RDKit::SmartsToMol("[!C!cR]")),
        bit_138(RDKit::SmartsToMol("[!#6!#1]~[CH2]~*")),
        bit_139(RDKit::SmartsToMol("[O!H0]")),
        bit_140(RDKit::SmartsToMol("[#8]")),
        bit_141(RDKit::SmartsToMol("[CH3]")),
        bit_142(RDKit::SmartsToMol("[#7]")),
        bit_144(RDKit::SmartsToMol("*!:*:*!:*")),
        bit_145(RDKit::SmartsToMol("*1~*~*~*~*~*~1")),
        bit_147(
            RDKit::SmartsToMol("[$(*~[CH2]~[CH2]~*),$([R]1@[CH2R]@[CH2R]1)]")),
        bit_148(RDKit::SmartsToMol("*~[!#6!#1](~*)~*")),
        bit_149(RDKit::SmartsToMol("[C;H3,H4]")),
        bit_150(RDKit::SmartsToMol("*!@*@*!@*")),
        bit_151(RDKit::SmartsToMol("[#7!H0]")),
        bit_152(RDKit::SmartsToMol("[#8]~[#6](~[#6])~[#6]")),
        bit_154(RDKit::SmartsToMol("[#6]=[#8]")),
        bit_155(RDKit::SmartsToMol("*!@[CH2]!@*")),
        bit_156(RDKit::SmartsToMol("[#7]~*(~*)~*")),
        bit_157(RDKit::SmartsToMol("[#6]-[#8]")),
        bit_158(RDKit::SmartsToMol("[#6]-[#7]")),
        bit_162(RDKit::SmartsToMol("a")),
        bit_165(RDKit::SmartsToMol("[R]")) {}
};

boost::flyweight<std::vector<Patterns *>, boost::flyweights::no_tracking> gpats;
void GenerateFP(const RDKit::ROMol &mol, ExplicitBitVect &fp) {
  if (gpats.get().size() == 0) {
    std::vector<Patterns *> ps;
    ps.push_back(new Patterns());
    gpats = ps;
  }
  const Patterns &pats = *(gpats.get().front());
  PRECONDITION(fp.size() == 167, "bad fingerprint");
  fp.clearBits();

  if (!mol.getNumAtoms()) return;

  std::vector<RDKit::MatchVectType> matches;
  RDKit::RWMol::ConstAtomIterator atom;
  RDKit::MatchVectType match;
  unsigned int count;

  for (atom = mol.beginAtoms(); atom != mol.endAtoms(); ++atom)
    switch ((*atom)->getAtomicNum()) {
      case 3:
      case 11:
      case 19:
      case 37:
      case 55:
      case 87:
        fp.setBit(35);
        break;
      case 4:
      case 12:
      case 20:
      case 38:
      case 56:
      case 88:
        fp.setBit(10);
        break;
      case 5:
      case 13:
      case 31:
      case 49:
      case 81:
        fp.setBit(18);
        break;
      case 9:
        fp.setBit(42);
        fp.setBit(134);
        break;
      case 15:
        fp.setBit(29);
        break;
      case 16:
        fp.setBit(88);
        break;
      case 17:
        fp.setBit(103);
        fp.setBit(134);
        break;
      case 21:
      case 22:
      case 39:
      case 40:
      case 72:
        fp.setBit(5);
        break;
      case 23:
      case 24:
      case 25:
      case 41:
      case 42:
      case 43:
      case 73:
      case 74:
      case 75:
        fp.setBit(7);
        break;
      case 26:
      case 27:
      case 28:
      case 44:
      case 45:
      case 46:
      case 76:
      case 77:
      case 78:
        fp.setBit(9);
        break;
      case 29:
      case 30:
      case 47:
      case 48:
      case 79:
      case 80:
        fp.setBit(12);
        break;
      case 32:
      case 33:
      case 34:
      case 50:
      case 51:
      case 52:
      case 82:
      case 83:
      case 84:
        fp.setBit(3);
        break;
      case 35:
        fp.setBit(46);
        fp.setBit(134);
        break;
      case 53:
        fp.setBit(27);
        fp.setBit(134);
        break;
      case 57:
      case 58:
      case 59:
      case 60:
      case 61:
      case 62:
      case 63:
      case 64:
      case 65:
      case 66:
      case 67:
      case 68:
      case 69:
      case 70:
      case 71:
        fp.setBit(6);
        break;
      case 89:
      case 90:
      case 91:
      case 92:
      case 93:
      case 94:
      case 95:
      case 96:
      case 97:
      case 98:
      case 99:
      case 100:
      case 101:
      case 102:
      case 103:
        fp.setBit(4);
        break;
      case 104:
        fp.setBit(2);
        break;
    }

  if (RDKit::SubstructMatch(mol, *pats.bit_8, match, true)) fp.setBit(8);
  if (RDKit::SubstructMatch(mol, *pats.bit_11, match, true)) fp.setBit(11);
  if (RDKit::SubstructMatch(mol, *pats.bit_13, match, true)) fp.setBit(13);
  if (RDKit::SubstructMatch(mol, *pats.bit_14, match, true)) fp.setBit(14);
  if (RDKit::SubstructMatch(mol, *pats.bit_15, match, true)) fp.setBit(15);
  if (RDKit::SubstructMatch(mol, *pats.bit_16, match, true)) fp.setBit(16);
  if (RDKit::SubstructMatch(mol, *pats.bit_17, match, true)) fp.setBit(17);
  if (RDKit::SubstructMatch(mol, *pats.bit_19, match, true)) fp.setBit(19);
  if (RDKit::SubstructMatch(mol, *pats.bit_20, match, true)) fp.setBit(20);
  if (RDKit::SubstructMatch(mol, *pats.bit_21, match, true)) fp.setBit(21);
  if (RDKit::SubstructMatch(mol, *pats.bit_22, match, true)) fp.setBit(22);
  if (RDKit::SubstructMatch(mol, *pats.bit_23, match, true)) fp.setBit(23);
  if (RDKit::SubstructMatch(mol, *pats.bit_24, match, true)) fp.setBit(24);
  if (RDKit::SubstructMatch(mol, *pats.bit_25, match, true)) fp.setBit(25);
  if (RDKit::SubstructMatch(mol, *pats.bit_26, match, true)) fp.setBit(26);
  if (RDKit::SubstructMatch(mol, *pats.bit_28, match, true)) fp.setBit(28);
  if (RDKit::SubstructMatch(mol, *pats.bit_30, match, true)) fp.setBit(30);
  if (RDKit::SubstructMatch(mol, *pats.bit_31, match, true)) fp.setBit(31);
  if (RDKit::SubstructMatch(mol, *pats.bit_32, match, true)) fp.setBit(32);
  if (RDKit::SubstructMatch(mol, *pats.bit_33, match, true)) fp.setBit(33);
  if (RDKit::SubstructMatch(mol, *pats.bit_34, match, true)) fp.setBit(34);
  if (RDKit::SubstructMatch(mol, *pats.bit_36, match, true)) fp.setBit(36);
  if (RDKit::SubstructMatch(mol, *pats.bit_37, match, true)) fp.setBit(37);
  if (RDKit::SubstructMatch(mol, *pats.bit_38, match, true)) fp.setBit(38);
  if (RDKit::SubstructMatch(mol, *pats.bit_39, match, true)) fp.setBit(39);
  if (RDKit::SubstructMatch(mol, *pats.bit_40, match, true)) fp.setBit(40);
  if (RDKit::SubstructMatch(mol, *pats.bit_41, match, true)) fp.setBit(41);
  if (RDKit::SubstructMatch(mol, *pats.bit_43, match, true)) fp.setBit(43);
  if (RDKit::SubstructMatch(mol, *pats.bit_44, match, true)) fp.setBit(44);
  if (RDKit::SubstructMatch(mol, *pats.bit_45, match, true)) fp.setBit(45);
  if (RDKit::SubstructMatch(mol, *pats.bit_47, match, true)) fp.setBit(47);
  if (RDKit::SubstructMatch(mol, *pats.bit_48, match, true)) fp.setBit(48);
  if (RDKit::SubstructMatch(mol, *pats.bit_49, match, true)) fp.setBit(49);
  if (RDKit::SubstructMatch(mol, *pats.bit_50, match, true)) fp.setBit(50);
  if (RDKit::SubstructMatch(mol, *pats.bit_51, match, true)) fp.setBit(51);
  if (RDKit::SubstructMatch(mol, *pats.bit_52, match, true)) fp.setBit(52);
  if (RDKit::SubstructMatch(mol, *pats.bit_53, match, true)) fp.setBit(53);
  if (RDKit::SubstructMatch(mol, *pats.bit_54, match, true)) fp.setBit(54);
  if (RDKit::SubstructMatch(mol, *pats.bit_55, match, true)) fp.setBit(55);
  if (RDKit::SubstructMatch(mol, *pats.bit_56, match, true)) fp.setBit(56);
  if (RDKit::SubstructMatch(mol, *pats.bit_57, match, true)) fp.setBit(57);
  if (RDKit::SubstructMatch(mol, *pats.bit_58, match, true)) fp.setBit(58);
  if (RDKit::SubstructMatch(mol, *pats.bit_59, match, true)) fp.setBit(59);
  if (RDKit::SubstructMatch(mol, *pats.bit_60, match, true)) fp.setBit(60);
  if (RDKit::SubstructMatch(mol, *pats.bit_61, match, true)) fp.setBit(61);
  if (RDKit::SubstructMatch(mol, *pats.bit_62, match, true)) fp.setBit(62);
  if (RDKit::SubstructMatch(mol, *pats.bit_63, match, true)) fp.setBit(63);
  if (RDKit::SubstructMatch(mol, *pats.bit_64, match, true)) fp.setBit(64);
  if (RDKit::SubstructMatch(mol, *pats.bit_65, match, true)) fp.setBit(65);
  if (RDKit::SubstructMatch(mol, *pats.bit_66, match, true)) fp.setBit(66);
  if (RDKit::SubstructMatch(mol, *pats.bit_67, match, true)) fp.setBit(67);
  if (RDKit::SubstructMatch(mol, *pats.bit_68, match, true)) fp.setBit(68);
  if (RDKit::SubstructMatch(mol, *pats.bit_69, match, true)) fp.setBit(69);
  if (RDKit::SubstructMatch(mol, *pats.bit_70, match, true)) fp.setBit(70);
  if (RDKit::SubstructMatch(mol, *pats.bit_71, match, true)) fp.setBit(71);
  if (RDKit::SubstructMatch(mol, *pats.bit_72, match, true)) fp.setBit(72);
  if (RDKit::SubstructMatch(mol, *pats.bit_73, match, true)) fp.setBit(73);
  if (RDKit::SubstructMatch(mol, *pats.bit_74, match, true)) fp.setBit(74);
  if (RDKit::SubstructMatch(mol, *pats.bit_75, match, true)) fp.setBit(75);
  if (RDKit::SubstructMatch(mol, *pats.bit_76, match, true)) fp.setBit(76);
  if (RDKit::SubstructMatch(mol, *pats.bit_77, match, true)) fp.setBit(77);
  if (RDKit::SubstructMatch(mol, *pats.bit_78, match, true)) fp.setBit(78);
  if (RDKit::SubstructMatch(mol, *pats.bit_79, match, true)) fp.setBit(79);
  if (RDKit::SubstructMatch(mol, *pats.bit_80, match, true)) fp.setBit(80);
  if (RDKit::SubstructMatch(mol, *pats.bit_81, match, true)) fp.setBit(81);
  if (RDKit::SubstructMatch(mol, *pats.bit_82, match, true)) fp.setBit(82);
  if (RDKit::SubstructMatch(mol, *pats.bit_83, match, true)) fp.setBit(83);
  if (RDKit::SubstructMatch(mol, *pats.bit_84, match, true)) fp.setBit(84);
  if (RDKit::SubstructMatch(mol, *pats.bit_85, match, true)) fp.setBit(85);
  if (RDKit::SubstructMatch(mol, *pats.bit_86, match, true)) fp.setBit(86);
  if (RDKit::SubstructMatch(mol, *pats.bit_87, match, true)) fp.setBit(87);
  if (RDKit::SubstructMatch(mol, *pats.bit_89, match, true)) fp.setBit(89);
  if (RDKit::SubstructMatch(mol, *pats.bit_90, match, true)) fp.setBit(90);
  if (RDKit::SubstructMatch(mol, *pats.bit_91, match, true)) fp.setBit(91);
  if (RDKit::SubstructMatch(mol, *pats.bit_92, match, true)) fp.setBit(92);
  if (RDKit::SubstructMatch(mol, *pats.bit_93, match, true)) fp.setBit(93);
  if (RDKit::SubstructMatch(mol, *pats.bit_94, match, true)) fp.setBit(94);
  if (RDKit::SubstructMatch(mol, *pats.bit_95, match, true)) fp.setBit(95);
  if (RDKit::SubstructMatch(mol, *pats.bit_96, match, true)) fp.setBit(96);
  if (RDKit::SubstructMatch(mol, *pats.bit_97, match, true)) fp.setBit(97);
  if (RDKit::SubstructMatch(mol, *pats.bit_98, match, true)) fp.setBit(98);
  if (RDKit::SubstructMatch(mol, *pats.bit_99, match, true)) fp.setBit(99);
  if (RDKit::SubstructMatch(mol, *pats.bit_100, match, true)) fp.setBit(100);
  if (RDKit::SubstructMatch(mol, *pats.bit_101, match, true)) fp.setBit(101);
  if (RDKit::SubstructMatch(mol, *pats.bit_102, match, true)) fp.setBit(102);
  if (RDKit::SubstructMatch(mol, *pats.bit_104, match, true)) fp.setBit(104);
  if (RDKit::SubstructMatch(mol, *pats.bit_105, match, true)) fp.setBit(105);
  if (RDKit::SubstructMatch(mol, *pats.bit_106, match, true)) fp.setBit(106);
  if (RDKit::SubstructMatch(mol, *pats.bit_107, match, true)) fp.setBit(107);
  if (RDKit::SubstructMatch(mol, *pats.bit_108, match, true)) fp.setBit(108);
  if (RDKit::SubstructMatch(mol, *pats.bit_109, match, true)) fp.setBit(109);
  if (RDKit::SubstructMatch(mol, *pats.bit_110, match, true)) fp.setBit(110);
  if (RDKit::SubstructMatch(mol, *pats.bit_111, match, true)) fp.setBit(111);
  if (RDKit::SubstructMatch(mol, *pats.bit_112, match, true)) fp.setBit(112);
  if (RDKit::SubstructMatch(mol, *pats.bit_113, match, true)) fp.setBit(113);
  if (RDKit::SubstructMatch(mol, *pats.bit_114, match, true)) fp.setBit(114);
  if (RDKit::SubstructMatch(mol, *pats.bit_115, match, true)) fp.setBit(115);
  if (RDKit::SubstructMatch(mol, *pats.bit_116, match, true)) fp.setBit(116);
  if (RDKit::SubstructMatch(mol, *pats.bit_117, match, true)) fp.setBit(117);
  if (RDKit::SubstructMatch(mol, *pats.bit_118, matches, true, true) > 1)
    fp.setBit(118);
  if (RDKit::SubstructMatch(mol, *pats.bit_119, match, true)) fp.setBit(119);
  if (RDKit::SubstructMatch(mol, *pats.bit_120, matches, true, true) > 1)
    fp.setBit(120);
  if (RDKit::SubstructMatch(mol, *pats.bit_121, match, true)) fp.setBit(121);
  if (RDKit::SubstructMatch(mol, *pats.bit_122, match, true)) fp.setBit(122);
  if (RDKit::SubstructMatch(mol, *pats.bit_123, match, true)) fp.setBit(123);
  count = RDKit::SubstructMatch(mol, *pats.bit_124, matches, true, true);
  if (count > 0) fp.setBit(124);
  if (count > 1) fp.setBit(130);
  if (RDKit::SubstructMatch(mol, *pats.bit_126, match, true)) fp.setBit(126);
  count = RDKit::SubstructMatch(mol, *pats.bit_127, matches, true, true);
  if (count > 1) fp.setBit(127);
  if (count > 0) fp.setBit(143);
  if (RDKit::SubstructMatch(mol, *pats.bit_128, match, true)) fp.setBit(128);
  if (RDKit::SubstructMatch(mol, *pats.bit_129, match, true)) fp.setBit(129);
  if (RDKit::SubstructMatch(mol, *pats.bit_131, matches, true, true) > 1)
    fp.setBit(131);
  if (RDKit::SubstructMatch(mol, *pats.bit_132, match, true)) fp.setBit(132);
  if (RDKit::SubstructMatch(mol, *pats.bit_133, match, true)) fp.setBit(133);
  if (RDKit::SubstructMatch(mol, *pats.bit_135, match, true)) fp.setBit(135);
  if (RDKit::SubstructMatch(mol, *pats.bit_136, matches, true, true) > 1)
    fp.setBit(136);
  if (RDKit::SubstructMatch(mol, *pats.bit_137, match, true)) fp.setBit(137);
  count = RDKit::SubstructMatch(mol, *pats.bit_138, matches, true, true);
  if (count > 1) fp.setBit(138);
  if (count > 0) fp.setBit(153);
  if (RDKit::SubstructMatch(mol, *pats.bit_139, match, true)) fp.setBit(139);
  count = RDKit::SubstructMatch(mol, *pats.bit_140, matches, true, true);
  if (count > 3) fp.setBit(140);
  if (count > 2) fp.setBit(146);
  if (count > 1) fp.setBit(159);
  if (count > 0) fp.setBit(164);
  if (RDKit::SubstructMatch(mol, *pats.bit_141, matches, true, true) > 2)
    fp.setBit(141);
  count = RDKit::SubstructMatch(mol, *pats.bit_142, matches, true, true);
  if (count > 1) fp.setBit(142);
  if (count > 0) fp.setBit(161);
  if (RDKit::SubstructMatch(mol, *pats.bit_144, match, true)) fp.setBit(144);
  count = RDKit::SubstructMatch(mol, *pats.bit_145, matches, true, true);
  if (count > 1) fp.setBit(145);
  if (count > 0) fp.setBit(163);
  if (RDKit::SubstructMatch(mol, *pats.bit_147, match, true)) fp.setBit(147);
  if (RDKit::SubstructMatch(mol, *pats.bit_148, match, true)) fp.setBit(148);
  count = RDKit::SubstructMatch(mol, *pats.bit_149, matches, true, true);
  if (count > 1) fp.setBit(149);
  if (count > 0) fp.setBit(160);
  if (RDKit::SubstructMatch(mol, *pats.bit_150, match, true)) fp.setBit(150);
  if (RDKit::SubstructMatch(mol, *pats.bit_151, match, true)) fp.setBit(151);
  if (RDKit::SubstructMatch(mol, *pats.bit_152, match, true)) fp.setBit(152);
  if (RDKit::SubstructMatch(mol, *pats.bit_154, match, true)) fp.setBit(154);
  if (RDKit::SubstructMatch(mol, *pats.bit_155, match, true)) fp.setBit(155);
  if (RDKit::SubstructMatch(mol, *pats.bit_156, match, true)) fp.setBit(156);
  if (RDKit::SubstructMatch(mol, *pats.bit_157, match, true)) fp.setBit(157);
  if (RDKit::SubstructMatch(mol, *pats.bit_158, match, true)) fp.setBit(158);
  if (RDKit::SubstructMatch(mol, *pats.bit_162, match, true)) fp.setBit(162);
  if (RDKit::SubstructMatch(mol, *pats.bit_165, match, true)) fp.setBit(165);

  /* BIT 125 */
  RDKit::RingInfo *info = mol.getRingInfo();
  unsigned int ringcount = info->numRings();
  unsigned int nArom = 0;
  for (unsigned int i = 0; i < ringcount; i++) {
    bool isArom = true;
    const std::vector<int> *ring = &info->bondRings()[i];
    std::vector<int>::const_iterator iter;
    for (iter = ring->begin(); iter != ring->end(); ++iter)
      if (!mol.getBondWithIdx(*iter)->getIsAromatic()) {
        isArom = false;
        break;
      }
    if (isArom) {
      if (nArom) {
        fp.setBit(125);
        break;
      } else
        nArom++;
    }
  }

  /* BIT 166 */
  std::vector<int> mapping;
  if (RDKit::MolOps::getMolFrags(mol, mapping) > 1) fp.setBit(166);
}
}  // end of local anonymous namespace

namespace RDKit {
namespace MACCSFingerprints {
ExplicitBitVect *getFingerprintAsBitVect(const ROMol &mol) {
  auto *fp = new ExplicitBitVect(167);
  GenerateFP(mol, *fp);
  return fp;
}
}
}

seems like it would be more readable to have the members be `std::unique_ptr<RDKit::ROMol>`. Then this could stay a struct and you wouldn't need the dtor.