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Rev 14626 Rev 17890
Line 2882... Line 2882...
2882 
          }
 2882 
          }
2883 
    if (code != 0 || tmfcode != tweaklevel)
 2883 
    if (code != 0 || tmfcode != tweaklevel)
2884 
            tmfmismatch = true;
 2884 
            tmfmismatch = true;
2885 
    else
 2885 
    else
2886 
            tmfmismatch = false;
 2886 
            tmfmismatch = false;
2887 
      if ((strpos2 (rline, ":r0", 1) >= 40 && ringsearch_mode != rs_sar) |
 2887 
      if ((strpos2 (rline, ":r0", 1) >= 40 && ringsearch_mode != rs_sar) ||
2888 
                (strpos2 (rline, ":r1", 1) >= 40 && ringsearch_mode != rs_ssr))
 2888 
                (strpos2 (rline, ":r1", 1) >= 40 && ringsearch_mode != rs_ssr))
2889 
              tmfmismatch = true;
 2889 
              tmfmismatch = true;
2890 
      if ((strpos2 (rline, ":m0", 1) >= 40 && opt_metalrings == true) |
 2890 
      if ((strpos2 (rline, ":m0", 1) >= 40 && opt_metalrings == true) ||
2891 
                (strpos2 (rline, ":m1", 1) >= 40 && opt_metalrings == false))
 2891 
                (strpos2 (rline, ":m1", 1) >= 40 && opt_metalrings == false))
2892 
              tmfmismatch = true;
 2892 
              tmfmismatch = true;
2893 
      /* p2c: checkmol.pas, line 2128:
 2893 
      /* p2c: checkmol.pas, line 2128:
2894 
       * Note: Turbo Pascal conditional compilation directive was ignored [218] */
 2894 
       * Note: Turbo Pascal conditional compilation directive was ignored [218] */
2895 
            /*$IFDEF debug */
 2895 
            /*$IFDEF debug */
Line 5646... Line 5646...
5646 
     int a_view, a_ref;
 5646 
     int a_view, a_ref;
5647 
{
 5647 
{
5648 
  /* only recognized with CN triple bond! */
 5648 
  /* only recognized with CN triple bond! */
5649 
  boolean r = false;
 5649 
  boolean r = false;
5650 
 
 5650 
 
5651 
  if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) &
 5651 
  if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) &&
5652 
       (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) &&
 5652 
       (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) &&
5653 
      !strcmp (atom[a_ref - 1].atype, "N1 ") &&
 5653 
      !strcmp (atom[a_ref - 1].atype, "N1 ") &&
5654 
      atom[a_ref - 1].neighbor_count == 2
 5654 
      atom[a_ref - 1].neighbor_count == 2
5655 
      && atom[a_view - 1].neighbor_count == 1)
 5655 
      && atom[a_view - 1].neighbor_count == 1)
5656 
    r = true;
 5656 
    r = true;
Line 6404... Line 6404...
6404 
  /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */
 6404 
  /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */
6405 
  FORLIM = atom[a_ref - 1].neighbor_count;
 6405 
  FORLIM = atom[a_ref - 1].neighbor_count;
6406 
  for (i = 0; i < FORLIM; i++) {
 6406 
  for (i = 0; i < FORLIM; i++) {
6407 
    if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'D')
 6407 
    if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'D')
6408 
            strcpy (dbl_het, atom[nb[i] - 1].element);
 6408 
            strcpy (dbl_het, atom[nb[i] - 1].element);
6409 
    if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'S') {
 6409 
    if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'S') {
6410 
            strcpy (nb_el, atom[nb[i] - 1].element);
 6410 
            strcpy (nb_el, atom[nb[i] - 1].element);
6411 
            if (!strcmp (nb_el, "C "))
 6411 
            if (!strcmp (nb_el, "C "))
6412 
              c_count++;
 6412 
              c_count++;
6413 
            if (is_hydroxy (a_ref, nb[i]))
 6413 
            if (is_hydroxy (a_ref, nb[i]))
6414 
              oh_count++;
 6414 
              oh_count++;
6415 
            if (is_alkoxy (a_ref, nb[i]) || is_aryloxy (a_ref, nb[i]))
 6415 
            if (is_alkoxy (a_ref, nb[i]) || is_aryloxy (a_ref, nb[i]))
6416 
              or_count++;
 6416 
              or_count++;
6417 
            if (!strcmp (nb_el, "N "))
 6417 
            if (!strcmp (nb_el, "N "))
6418 
              n_count++;
 6418 
              n_count++;
6419 
            if (!strcmp (nb_el, "F ") || !strcmp (nb_el, "CL") ||
 6419 
            if (!strcmp (nb_el, "F ") || !strcmp (nb_el, "CL") ||
6420 
                !strcmp (nb_el, "BR") || !strcmp (nb_el, "I ")
 6420 
                !strcmp (nb_el, "BR") || !strcmp (nb_el, "I ")
6421 
                || !strcmp (nb_el, "AT"))
 6421 
                || !strcmp (nb_el, "AT"))
6422 
              hal_count++;
 6422 
              hal_count++;
6423 
          }
 6423 
          }
6424 
  }
 6424 
  }
6425 
  het_count = oh_count + or_count + hal_count + n_count;
 6425 
  het_count = oh_count + or_count + hal_count + n_count;
6426 
  if (!strcmp (atom[a_ref - 1].atype, "P3D") ||
 6426 
  if (!strcmp (atom[a_ref - 1].atype, "P3D") ||
6427 
      !strcmp (atom[a_ref - 1].atype, "P4 ")) {
 6427 
      !strcmp (atom[a_ref - 1].atype, "P4 ")) {
Line 6924... Line 6924...
6924 
            if (is_alkoxy (a_view, a_o) || is_aryloxy (a_view, a_o)) {
 6924 
            if (is_alkoxy (a_view, a_o) || is_aryloxy (a_view, a_o)) {
6925 
              if (bond[get_bond (a_view, a_s) - 1].arom == false)
 6925 
              if (bond[get_bond (a_view, a_s) - 1].arom == false)
6926 
                      fg[fg_thiocarboxylic_acid_ester - 1] = true;
 6926 
                      fg[fg_thiocarboxylic_acid_ester - 1] = true;
6927 
              if (bond[get_bond (a_view, a_o) - 1].ring_count > 0) {
 6927 
              if (bond[get_bond (a_view, a_o) - 1].ring_count > 0) {
6928 
                      if (bond[get_bond (a_view, a_o) - 1].arom == true) {
 6928 
                      if (bond[get_bond (a_view, a_o) - 1].arom == true) {
6929 
                        /*fg[fg_thiolactone_heteroarom] := true else fg[fg_thiolactone] := true; */
 6929 
                        /*fg[fg_thiolactone_heteroarom] := true else fg[fg_thiolactone] := true; */
6930 
                        fg[fg_thioxohetarene - 1] = true;
 6930 
                        fg[fg_thioxohetarene - 1] = true;
6931 
                      }
 6931 
                      }
6932 
                      else
 6932 
                      else
6933 
                        fg[fg_thiolactone - 1] = true;
 6933 
                        fg[fg_thiolactone - 1] = true;
6934 
                    }
 6934 
                    }
6935 
            }
 6935 
            }
6936 
          }
 6936 
          }
6937 
    if (n_count == 1) {
 6937 
    if (n_count == 1) {
6938 
            if (bond[get_bond (a_view, a_n) - 1].arom == false)
 6938 
            if (bond[get_bond (a_view, a_n) - 1].arom == false)
6939 
              fg[fg_thiocarboxylic_acid_deriv - 1] = true;
 6939 
              fg[fg_thiocarboxylic_acid_deriv - 1] = true;
6940 
            else {
 6940 
            else {
Line 6963... Line 6963...
6963 
          }
 6963 
          }
6964 
          /*if (is_dialkylamino(a_view,a_n)) or (is_alkylarylamino(a_view,a_n)) or */
 6964 
          /*if (is_dialkylamino(a_view,a_n)) or (is_alkylarylamino(a_view,a_n)) or */
6965 
          /*   (is_diarylamino(a_view,a_n)) then  */
 6965 
          /*   (is_diarylamino(a_view,a_n)) then  */
6966 
          if (is_C_disubst_amino (a_view, a_n) & (!is_subst_acylamino (a_view, a_n))) {
 6966 
          if (is_C_disubst_amino (a_view, a_n) & (!is_subst_acylamino (a_view, a_n))) {
6967 
            /* v0.3j */
 6967 
            /* v0.3j */
6968 
            if (bond[get_bond (a_view, a_n) - 1].arom == false)
 6968 
            if (bond[get_bond (a_view, a_n) - 1].arom == false)
6969 
                    fg[fg_thiocarboxylic_acid_amide - 1] = true;
 6969 
                    fg[fg_thiocarboxylic_acid_amide - 1] = true;
6970 
              /*fg[fg_thiocarboxylic_acid_tert_amide] := true; */
 6970 
              /*fg[fg_thiocarboxylic_acid_tert_amide] := true; */
6971 
            if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) {
 6971 
            if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) {
6972 
                    if (bond[get_bond (a_view, a_n) - 1].arom == true) {
 6972 
                    if (bond[get_bond (a_view, a_n) - 1].arom == true) {
6973 
                      /*fg[fg_thiolactam_heteroarom] := true else fg[fg_thiolactam] := true; */
 6973 
                      /*fg[fg_thiolactam_heteroarom] := true else fg[fg_thiolactam] := true; */
Line 7026... Line 7026...
7026 
            if (bond[get_bond (a_view, a_s) - 1].arom == false)
 7026 
            if (bond[get_bond (a_view, a_s) - 1].arom == false)
7027 
              fg[fg_carboxylic_acid_deriv - 1] = true;
 7027 
              fg[fg_carboxylic_acid_deriv - 1] = true;
7028 
            if (is_alkylsulfanyl (a_view, a_s) || is_arylsulfanyl (a_view, a_s)) {
 7028 
            if (is_alkylsulfanyl (a_view, a_s) || is_arylsulfanyl (a_view, a_s)) {
7029 
              if (bond[get_bond (a_view, a_s) - 1].arom == false)
 7029 
              if (bond[get_bond (a_view, a_s) - 1].arom == false)
7030 
                 fg[fg_imido_thioester - 1] = true;
 7030 
                 fg[fg_imido_thioester - 1] = true;
7031 
            }
 7031 
            }
7032 
          }
 7032 
          }
7033 
  }
 7033 
  }
7034 
  if (is_hydroximino_C (a_view)) {
 7034 
  if (is_hydroximino_C (a_view)) {
7035 
    if (bond[get_bond (a_view, a_n) - 1].arom == false)
 7035 
    if (bond[get_bond (a_view, a_n) - 1].arom == false)
7036 
            fg[fg_carboxylic_acid_deriv - 1] = true;
 7036 
            fg[fg_carboxylic_acid_deriv - 1] = true;
7037 
      if (o_count == 1) {
 7037 
      if (o_count == 1) {
Line 7091... Line 7091...
7091 
  if (is_oxo_C (a_view)) {
 7091 
  if (is_oxo_C (a_view)) {
7092 
      if (o_count == 2) {
 7092 
      if (o_count == 2) {
7093 
              fg[fg_carbonic_acid_deriv - 1] = true;
 7093 
              fg[fg_carbonic_acid_deriv - 1] = true;
7094 
              if (or_count == 1)
 7094 
              if (or_count == 1)
7095 
                fg[fg_carbonic_acid_monoester - 1] = true;
 7095 
                fg[fg_carbonic_acid_monoester - 1] = true;
7096 
              if (or_count == 2)
 7096 
              if (or_count == 2)
7097 
                fg[fg_carbonic_acid_diester - 1] = true;
 7097 
                fg[fg_carbonic_acid_diester - 1] = true;
7098 
            }
 7098 
            }
7099 
      if (o_count == 1 && s_count == 1) {
 7099 
      if (o_count == 1 && s_count == 1) {
7100 
              fg[fg_thiocarbonic_acid_deriv - 1] = true;
 7100 
              fg[fg_thiocarbonic_acid_deriv - 1] = true;
7101 
              if (or_count + sr_count == 1)
 7101 
              if (or_count + sr_count == 1)
7102 
                fg[fg_thiocarbonic_acid_monoester - 1] = true;
 7102 
                fg[fg_thiocarbonic_acid_monoester - 1] = true;
7103 
              if (or_count + sr_count == 2)
 7103 
              if (or_count + sr_count == 2)
7104 
                fg[fg_thiocarbonic_acid_diester - 1] = true;
 7104 
                fg[fg_thiocarbonic_acid_diester - 1] = true;
7105 
            }
 7105 
            }
7106 
      if (s_count == 2) {
 7106 
      if (s_count == 2) {
7107 
              fg[fg_thiocarbonic_acid_deriv - 1] = true;
 7107 
              fg[fg_thiocarbonic_acid_deriv - 1] = true;
7108 
              if (sr_count == 1)
 7108 
              if (sr_count == 1)
7109 
                fg[fg_thiocarbonic_acid_monoester - 1] = true;
 7109 
                fg[fg_thiocarbonic_acid_monoester - 1] = true;
Line 7114... Line 7114...
7114 
              fg[fg_carbamic_acid_deriv - 1] = true;
 7114 
              fg[fg_carbamic_acid_deriv - 1] = true;
7115 
              if (or_count == 0)
 7115 
              if (or_count == 0)
7116 
                fg[fg_carbamic_acid - 1] = true;
 7116 
                fg[fg_carbamic_acid - 1] = true;
7117 
              if (or_count == 1)
 7117 
              if (or_count == 1)
7118 
                fg[fg_carbamic_acid_ester - 1] = true;
 7118 
                fg[fg_carbamic_acid_ester - 1] = true;
7119 
            }
 7119 
            }
7120 
      if (s_count == 1 && n_count == 1) {
 7120 
      if (s_count == 1 && n_count == 1) {
7121 
              fg[fg_thiocarbamic_acid_deriv - 1] = true;
 7121 
              fg[fg_thiocarbamic_acid_deriv - 1] = true;
7122 
              if (sr_count == 0)
 7122 
              if (sr_count == 0)
7123 
                fg[fg_thiocarbamic_acid - 1] = true;
 7123 
                fg[fg_thiocarbamic_acid - 1] = true;
7124 
              if (sr_count == 1)
 7124 
              if (sr_count == 1)
7125 
                fg[fg_thiocarbamic_acid_ester - 1] = true;
 7125 
                fg[fg_thiocarbamic_acid_ester - 1] = true;
7126 
            }
 7126 
            }
7127 
      if (n_count == 2) {
 7127 
      if (n_count == 2) {
7128 
            if (nn_count == 1)
 7128 
            if (nn_count == 1)
7129 
              fg[fg_semicarbazide - 1] = true;
 7129 
              fg[fg_semicarbazide - 1] = true;
7130 
            else {
 7130 
            else {
7131 
              if (nnx_count == 0)       /* excludes semicarbazones */
 7131 
              if (nnx_count == 0)       /* excludes semicarbazones */
7132 
                      fg[fg_urea - 1] = true;
 7132 
                      fg[fg_urea - 1] = true;
7133 
            }
 7133 
            }
Line 7186... Line 7186...
7186 
    fg[fg_isourea - 1] = true;
 7186 
    fg[fg_isourea - 1] = true;
7187 
  if (s_count == 1 && n_count == 1)
 7187 
  if (s_count == 1 && n_count == 1)
7188 
    fg[fg_isothiourea - 1] = true;
 7188 
    fg[fg_isothiourea - 1] = true;
7189 
  if (n_count == 2)
 7189 
  if (n_count == 2)
7190 
    fg[fg_guanidine - 1] = true;
 7190 
    fg[fg_guanidine - 1] = true;
7191 
}
 7191 
}
7192 
 
 7192 
 
7193 
static void chk_co2_sp (a_view, a_ref)
 7193 
static void chk_co2_sp (a_view, a_ref)
7194 
     int a_view, a_ref;
 7194 
     int a_view, a_ref;
7195 
{
 7195 
{
7196 
  int i;
 7196 
  int i;
7197 
  neighbor_rec nb;
 7197 
  neighbor_rec nb;
Line 7230... Line 7230...
7230 
{
 7230 
{
7231 
  str2 a1_el, a2_el;
 7231 
  str2 a1_el, a2_el;
7232 
 
 7232 
 
7233 
  strcpy (a1_el, atom[a1 - 1].element);
 7233 
  strcpy (a1_el, atom[a1 - 1].element);
7234 
  strcpy (a2_el, atom[a2 - 1].element);
 7234 
  strcpy (a2_el, atom[a2 - 1].element);
7235 
  if ((!strcmp (a1_el, "C ") && !strcmp (a2_el, "C ")) &
 7235 
  if ((!strcmp (a1_el, "C ") && !strcmp (a2_el, "C ")) &&
7236 
      (bond[get_bond (a1, a2) - 1].arom == false))
 7236 
      (bond[get_bond (a1, a2) - 1].arom == false))
7237 
    fg[fg_alkyne - 1] = true;
 7237 
    fg[fg_alkyne - 1] = true;
7238 
  if (is_nitrile (a1, a2))
 7238 
  if (is_nitrile (a1, a2))
7239 
    fg[fg_nitrile - 1] = true;
 7239 
    fg[fg_nitrile - 1] = true;
7240 
  if (is_isonitrile (a1, a2))
 7240 
  if (is_isonitrile (a1, a2))
Line 7416... Line 7416...
7416 
{
 7416 
{
7417 
  str2 a1_el, a2_el;
 7417 
  str2 a1_el, a2_el;
7418 
 
 7418 
 
7419 
  strcpy (a1_el, atom[a1 - 1].element);
 7419 
  strcpy (a1_el, atom[a1 - 1].element);
7420 
  strcpy (a2_el, atom[a2 - 1].element);
 7420 
  strcpy (a2_el, atom[a2 - 1].element);
7421 
  if ((!strcmp (a1_el, "C ") && strcmp (a2_el, "C ")) &
 7421 
  if ((!strcmp (a1_el, "C ") && strcmp (a2_el, "C ")) &&
7422 
      (bond[get_bond (a1, a2) - 1].arom == false)) {
 7422 
      (bond[get_bond (a1, a2) - 1].arom == false)) {
7423 
    if (hetbond_count (a1) == 2)
 7423 
    if (hetbond_count (a1) == 2)
7424 
            chk_carbonyl_deriv (a1, a2);
 7424 
            chk_carbonyl_deriv (a1, a2);
7425 
    if (hetbond_count (a1) == 3)
 7425 
    if (hetbond_count (a1) == 3)
7426 
            chk_carboxyl_deriv (a1, a2);
 7426 
            chk_carboxyl_deriv (a1, a2);
Line 7553... Line 7553...
7553 
  }
 7553 
  }
7554 
  if (is_true_alkyl (a2, a1) && is_true_alkoxy (a1, a2)) {
 7554 
  if (is_true_alkyl (a2, a1) && is_true_alkoxy (a1, a2)) {
7555 
    fg[fg_ether - 1] = true;
 7555 
    fg[fg_ether - 1] = true;
7556 
    fg[fg_dialkylether - 1] = true;
 7556 
    fg[fg_dialkylether - 1] = true;
7557 
  }
 7557 
  }
7558 
  if ((is_true_alkyl (a2, a1) && is_aryloxy (a1, a2)) |
 7558 
  if ((is_true_alkyl (a2, a1) && is_aryloxy (a1, a2)) ||
7559 
      (is_aryl (a2, a1) && is_true_alkoxy (a1, a2))) {
 7559 
      (is_aryl (a2, a1) && is_true_alkoxy (a1, a2))) {
7560 
    fg[fg_ether - 1] = true;
 7560 
    fg[fg_ether - 1] = true;
7561 
    fg[fg_alkylarylether - 1] = true;
 7561 
    fg[fg_alkylarylether - 1] = true;
7562 
  }
 7562 
  }
7563 
  if (is_aryl (a2, a1) && is_aryloxy (a1, a2)) {
 7563 
  if (is_aryl (a2, a1) && is_aryloxy (a1, a2)) {
Line 7595... Line 7595...
7595 
    fg[fg_thiol - 1] = true;
 7595 
    fg[fg_thiol - 1] = true;
7596 
    fg[fg_arylthiol - 1] = true;
 7596 
    fg[fg_arylthiol - 1] = true;
7597 
  }
 7597 
  }
7598 
  if (is_true_alkyl (a2, a1) && is_true_alkylsulfanyl (a1, a2))
 7598 
  if (is_true_alkyl (a2, a1) && is_true_alkylsulfanyl (a1, a2))
7599 
    fg[fg_thioether - 1] = true;
 7599 
    fg[fg_thioether - 1] = true;
7600 
  if ((is_true_alkyl (a2, a1) && is_arylsulfanyl (a1, a2)) |
 7600 
  if ((is_true_alkyl (a2, a1) && is_arylsulfanyl (a1, a2)) ||
7601 
        (is_aryl (a2, a1) && is_true_alkylsulfanyl (a1, a2)))
 7601 
        (is_aryl (a2, a1) && is_true_alkylsulfanyl (a1, a2)))
7602 
    fg[fg_thioether - 1] = true;
 7602 
    fg[fg_thioether - 1] = true;
7603 
  if (is_aryl (a2, a1) && is_arylsulfanyl (a1, a2))
 7603 
  if (is_aryl (a2, a1) && is_arylsulfanyl (a1, a2))
7604 
    fg[fg_thioether - 1] = true;
 7604 
    fg[fg_thioether - 1] = true;
7605 
  /* check for sulfinic/sulfenic acid derivatives */
 7605 
  /* check for sulfinic/sulfenic acid derivatives */
Line 7685... Line 7685...
7685 
  if (is_true_alkyl (a2, a1) && is_true_dialkylamino (a1, a2)) {
 7685 
  if (is_true_alkyl (a2, a1) && is_true_dialkylamino (a1, a2)) {
7686 
    fg[fg_amine - 1] = true;
 7686 
    fg[fg_amine - 1] = true;
7687 
    fg[fg_tert_amine - 1] = true;
 7687 
    fg[fg_tert_amine - 1] = true;
7688 
    fg[fg_tert_aliph_amine - 1] = true;
 7688 
    fg[fg_tert_aliph_amine - 1] = true;
7689 
  }
 7689 
  }
7690 
  if ((is_true_alkyl (a2, a1) && is_diarylamino (a1, a2)) |
 7690 
  if ((is_true_alkyl (a2, a1) && is_diarylamino (a1, a2)) ||
7691 
      (is_aryl (a2, a1) && is_true_dialkylamino (a1, a2))) {
 7691 
      (is_aryl (a2, a1) && is_true_dialkylamino (a1, a2))) {
7692 
    fg[fg_amine - 1] = true;
 7692 
    fg[fg_amine - 1] = true;
7693 
    fg[fg_tert_amine - 1] = true;
 7693 
    fg[fg_tert_amine - 1] = true;
7694 
    fg[fg_tert_mixed_amine - 1] = true;
 7694 
    fg[fg_tert_mixed_amine - 1] = true;
7695 
  }
 7695 
  }
7696 
  if (is_aryl (a2, a1) && is_diarylamino (a1, a2)) {
 7696 
  if (is_aryl (a2, a1) && is_diarylamino (a1, a2)) {
7697 
    fg[fg_amine - 1] = true;
 7697 
    fg[fg_amine - 1] = true;
7698 
    fg[fg_tert_amine - 1] = true;
 7698 
    fg[fg_tert_amine - 1] = true;
7699 
    fg[fg_tert_arom_amine - 1] = true;
 7699 
    fg[fg_tert_arom_amine - 1] = true;
7700 
  }
 7700 
  }
7701 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) |
 7701 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) ||
7702 
       is_alkynyl (a2, a1)) && is_hydroxylamino (a1, a2) && (is_acyl_gen (a2, a1) == false))
 7702 
       is_alkynyl (a2, a1)) && is_hydroxylamino (a1, a2) && (is_acyl_gen (a2, a1) == false))
7703 
    /* v0.3k */
 7703 
    /* v0.3k */
7704 
    fg[fg_hydroxylamine - 1] = true;
 7704 
    fg[fg_hydroxylamine - 1] = true;
7705 
  /* v0.3k */
 7705 
  /* v0.3k */
7706 
  /* v0.3k  */
 7706 
  /* v0.3k  */
7707 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_acyl (a2, a1) |
 7707 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_acyl (a2, a1) ||
7708 
       is_alkenyl (a2, a1) || is_alkynyl (a2, a1)) && is_hydrazino (a1, a2))
 7708 
       is_alkenyl (a2, a1) || is_alkynyl (a2, a1)) && is_hydrazino (a1, a2))
7709 
    fg[fg_hydrazine - 1] = true;
 7709 
    fg[fg_hydrazine - 1] = true;
7710 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) |
 7710 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) ||
7711 
       is_alkynyl (a2, a1)) && is_azido (a1, a2))
 7711 
       is_alkynyl (a2, a1)) && is_azido (a1, a2))
7712 
    /* v0.3k */
 7712 
    /* v0.3k */
7713 
    fg[fg_azide - 1] = true;
 7713 
    fg[fg_azide - 1] = true;
7714 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) |
 7714 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) ||
7715 
       is_alkynyl (a2, a1)) && is_diazonium (a1, a2))
 7715 
       is_alkynyl (a2, a1)) && is_diazonium (a1, a2))
7716 
    /* v0.3k */
 7716 
    /* v0.3k */
7717 
    fg[fg_diazonium_salt - 1] = true;
 7717 
    fg[fg_diazonium_salt - 1] = true;
7718 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) |
 7718 
  if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) |
7719 
       is_alkynyl (a2, a1)) && is_nitro (a1, a2))
 7719 
       is_alkynyl (a2, a1)) && is_nitro (a1, a2))
Line 11792... Line 11792...
11792 
   */
 11792 
   */
11793 
  if (((!is_flat (ndl_ct_deg)) && (!is_flat (hst_ct_deg))) &&
 11793 
  if (((!is_flat (ndl_ct_deg)) && (!is_flat (hst_ct_deg))) &&
11794 
      ndl_ct_deg * hst_ct_deg < 0)
 11794 
      ndl_ct_deg * hst_ct_deg < 0)
11795 
    res = false;
 11795 
    res = false;
11796 
  if (rs_strict) {
 11796 
  if (rs_strict) {
11797 
      if (((is_flat (ndl_ct_deg) && (!is_flat (hst_ct_deg))) |
 11797 
      if (((is_flat (ndl_ct_deg) && (!is_flat (hst_ct_deg))) ||
11798 
                (is_flat (hst_ct_deg) && (!is_flat (ndl_ct_deg)))) ||
 11798 
                (is_flat (hst_ct_deg) && (!is_flat (ndl_ct_deg)))) ||
11799 
                ndl_ct_deg * hst_ct_deg < 0)
 11799 
                ndl_ct_deg * hst_ct_deg < 0)
11800 
              res = false;
 11800 
              res = false;
11801 
  }
 11801 
  }
11802 
  return res;
 11802 
  return res;