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4bbbc6611d
* Nonchiral atoms should be removed from StereoGroups This fixes a bug where atoms which have no chirality were left in StereoGroups In order to make this work, ROMol::setStereoGroups() needed to be made public. That shouldn't be a problem since it doesn't change connectivity. * support CXSmiles extensions in the hashes * initial tests for that * some cleanup * copyright header cleanup * minor refactoring * call out the changes in the release notes * extension and more testing * add python wrappers
272 lines
5.6 KiB
C
272 lines
5.6 KiB
C
//
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// Copyright (C) 2016-2022 NextMove Software and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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#ifndef NMS_MOLFORMULA_H
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#define NMS_MOLFORMULA_H
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static unsigned char OrganicHillOrder[119] = {
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6, /* C */
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1, /* H */
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89, /* Ac */
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47, /* Ag */
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13, /* Al */
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95, /* Am */
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18, /* Ar */
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33, /* As */
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85, /* At */
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79, /* Au */
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5, /* B */
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56, /* Ba */
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4, /* Be */
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107, /* Bh */
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83, /* Bi */
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97, /* Bk */
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35, /* Br */
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20, /* Ca */
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48, /* Cd */
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58, /* Ce */
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98, /* Cf */
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17, /* Cl */
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96, /* Cm */
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112, /* Cn */
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27, /* Co */
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24, /* Cr */
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55, /* Cs */
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29, /* Cu */
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105, /* Db */
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110, /* Ds */
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66, /* Dy */
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68, /* Er */
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99, /* Es */
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63, /* Eu */
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9, /* F */
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26, /* Fe */
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114, /* Fl */
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100, /* Fm */
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87, /* Fr */
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31, /* Ga */
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64, /* Gd */
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32, /* Ge */
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2, /* He */
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72, /* Hf */
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80, /* Hg */
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67, /* Ho */
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108, /* Hs */
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53, /* I */
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49, /* In */
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77, /* Ir */
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19, /* K */
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36, /* Kr */
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57, /* La */
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3, /* Li */
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103, /* Lr */
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71, /* Lu */
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116, /* Lv */
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115, /* Mc */
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101, /* Md */
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12, /* Mg */
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25, /* Mn */
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42, /* Mo */
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109, /* Mt */
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7, /* N */
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11, /* Na */
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41, /* Nb */
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60, /* Nd */
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10, /* Ne */
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113, /* Nh */
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28, /* Ni */
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102, /* No */
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93, /* Np */
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8, /* O */
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118, /* Og */
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76, /* Os */
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15, /* P */
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91, /* Pa */
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82, /* Pb */
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46, /* Pd */
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61, /* Pm */
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84, /* Po */
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59, /* Pr */
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78, /* Pt */
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94, /* Pu */
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88, /* Ra */
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37, /* Rb */
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75, /* Re */
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104, /* Rf */
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111, /* Rg */
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45, /* Rh */
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86, /* Rn */
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44, /* Ru */
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16, /* S */
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51, /* Sb */
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21, /* Sc */
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34, /* Se */
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106, /* Sg */
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14, /* Si */
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62, /* Sm */
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50, /* Sn */
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38, /* Sr */
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73, /* Ta */
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65, /* Tb */
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43, /* Tc */
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52, /* Te */
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90, /* Th */
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22, /* Ti */
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81, /* Tl */
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69, /* Tm */
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117, /* Ts */
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92, /* U */
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23, /* V */
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74, /* W */
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0, /* X */
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54, /* Xe */
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39, /* Y */
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70, /* Yb */
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30, /* Zn */
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40 /* Zr */
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};
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static unsigned char InorganicHillOrder[119] = {
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89, /* Ac */
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47, /* Ag */
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13, /* Al */
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95, /* Am */
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18, /* Ar */
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33, /* As */
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85, /* At */
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79, /* Au */
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5, /* B */
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56, /* Ba */
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4, /* Be */
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107, /* Bh */
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83, /* Bi */
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97, /* Bk */
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35, /* Br */
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6, /* C */
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20, /* Ca */
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48, /* Cd */
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58, /* Ce */
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98, /* Cf */
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17, /* Cl */
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96, /* Cm */
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112, /* Cn */
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27, /* Co */
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24, /* Cr */
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55, /* Cs */
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29, /* Cu */
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105, /* Db */
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110, /* Ds */
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66, /* Dy */
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68, /* Er */
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99, /* Es */
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63, /* Eu */
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9, /* F */
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26, /* Fe */
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114, /* Fl */
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100, /* Fm */
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87, /* Fr */
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31, /* Ga */
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64, /* Gd */
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32, /* Ge */
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1, /* H */
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2, /* He */
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72, /* Hf */
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80, /* Hg */
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67, /* Ho */
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108, /* Hs */
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53, /* I */
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49, /* In */
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77, /* Ir */
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19, /* K */
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36, /* Kr */
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57, /* La */
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3, /* Li */
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103, /* Lr */
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71, /* Lu */
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116, /* Lv */
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115, /* Mc */
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101, /* Md */
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12, /* Mg */
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25, /* Mn */
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42, /* Mo */
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109, /* Mt */
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7, /* N */
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11, /* Na */
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41, /* Nb */
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60, /* Nd */
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10, /* Ne */
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113, /* Nh */
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28, /* Ni */
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102, /* No */
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93, /* Np */
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8, /* O */
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118, /* Og */
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76, /* Os */
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15, /* P */
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91, /* Pa */
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82, /* Pb */
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46, /* Pd */
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61, /* Pm */
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84, /* Po */
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59, /* Pr */
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78, /* Pt */
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94, /* Pu */
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88, /* Ra */
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37, /* Rb */
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75, /* Re */
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104, /* Rf */
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111, /* Rg */
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45, /* Rh */
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86, /* Rn */
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44, /* Ru */
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16, /* S */
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51, /* Sb */
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21, /* Sc */
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34, /* Se */
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106, /* Sg */
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14, /* Si */
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62, /* Sm */
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50, /* Sn */
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38, /* Sr */
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73, /* Ta */
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65, /* Tb */
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43, /* Tc */
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52, /* Te */
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90, /* Th */
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22, /* Ti */
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81, /* Tl */
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69, /* Tm */
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117, /* Ts */
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92, /* U */
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23, /* V */
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74, /* W */
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0, /* X */
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54, /* Xe */
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39, /* Y */
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70, /* Yb */
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30, /* Zn */
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40 /* Zr */
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};
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// x0 x1 x2 x3 x4 x5 x6 x7 x8 x9
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static const char *symbol[119] = {
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"X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", // x
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"Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", // 1x
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"Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", // 2x
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"Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", // 3x
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"Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", // 4x
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"Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", // 5x
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"Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", // 6x
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"Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", // 7x
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"Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", // 8x
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"Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", // 9x
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"Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", // 10x
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"Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"};
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#endif // NMS_MOLFORMULA_H
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