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Conditional statement inside NORM_ATOM structure #10

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SSaiPrasad7 opened this issue Jun 7, 2021 · 0 comments
Open

Conditional statement inside NORM_ATOM structure #10

SSaiPrasad7 opened this issue Jun 7, 2021 · 0 comments
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enhancement New feature or request

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@SSaiPrasad7
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// typedef struct tagNormAtom
// {
//   char          elname[ATOM_EL_LEN];      /* chem. element name */
//   U_CHAR        el_number;                /* number of the element in the Periodic Table */
//   AT_NUMBR      neighbor[MAXVAL];         /* positions (from 0) of the neighbors in the NORM_ATOM array */
//   AT_NUMBR      orig_at_number;           /* original atom number, starts from 1 */
//   AT_NUMBR      orig_compt_at_numb;       /* atom number within a component before terminal H removal */
//   S_CHAR        bond_stereo[MAXVAL];      /* 1=Up,4=Either,6=Down (this atom is at the pointing wedge)
//                                              negative => on the opposite side of the wedge; 3=Either double bond  */
//   U_CHAR        bond_type[MAXVAL];        /* 1=single, 2=double, 3=triple, 4=1/2 (bond order is 1 or 2) */
//                                           /* 5=1/2/3, 6=1/3, 7=2/3, 8=tautomeric, 9=1/2 non-stereogenic */

//   S_CHAR        valence;                  /* number of bonds = number of neighbors not greater than MAXVAL */
//   S_CHAR        chem_bonds_valence;       /* sum of bond types (1,2,3); type 4 needs special treatment */
//   S_CHAR        num_H;                    /* number of adjacent implicit hydrogen atoms including D and T    */
//   S_CHAR        num_iso_H[NUM_H_ISOTOPES];/* number of adjacent implicit 1H(protium), 2H(D), 3H(T) < 16 */
//   S_CHAR        iso_atw_diff;             /* =0 => natural isotopic abundances  */
//                                           /* >0 => (isotopic mass) - (rounded average atomic mass) + 1 */
//                                           /* <0 => (isotopic mass) - (rounded average atomic mass) */
//   S_CHAR        charge;                   /* charge */
//   S_CHAR        radical;                  /* RADICAL_SINGLET, RADICAL_DOUBLET, or RADICAL_TRIPLET */
//   S_CHAR        bAmbiguousStereo;         /* flag of detected stereo ambiguity */
//   S_CHAR        cFlags;                   /* AT_FLAG_ISO_H_POINT: atom may have exchangeable isotopic H */
//   AT_NUMBR      at_type;                  /* ATT_NONE, ATT_ACIDIC, etc. See InChI normalization code */
//   AT_NUMBR      component;                /* number of the structure component > 0 */
//   AT_NUMBR      endpoint;                 /* id of a tautomeric group */
//   AT_NUMBR      c_point;                  /* id of a positive charge group */
//   double        x;                        /* x coordinate */
//   double        y;                        /* y coordinate */
//   double        z;                        /* x coordinate */
//   /*---------  0D parities ----------*/
//   S_CHAR        bUsed0DParity;            /* bit=1 => stereobond; bit=2 => stereocenter */
//   /*-----  tetrahedral stereo parity */
//   S_CHAR        p_parity;                 /* tetrahedral (sp3) cml parity */
//   AT_NUMBR      p_orig_at_num[MAX_NUM_STEREO_ATOM_NEIGH]; /* orig_at_number of each neighbor > 0; 0=> no neighbor */
//   /*----- stereo bond (SB) parities */
//   S_CHAR        sb_ord[MAX_NUM_STEREO_BONDS];  /* neighbor[] index of another end of this SB, starts from 0 */
//   S_CHAR        sn_ord[MAX_NUM_STEREO_BONDS];  /* neighbor[] index of a bond that is not this SB; starts from 0;
//                                                 -1 means the neighbor is a removed explicit H */
//   /* atoms on both ends of a stereobond have same parity => trans/T/E/2, diff. parities => cis/C/Z/1 */
//   S_CHAR        sb_parity[MAX_NUM_STEREO_BONDS];       /* parities of stereobonds (sp2) incident to this atom */
//   AT_NUMBR      sn_orig_at_num[MAX_NUM_STEREO_BONDS];  /* orig_at_number of sn_ord[] neighbor > 0 */

// #if ( FIND_RING_SYSTEMS == 1 )
//   S_CHAR  bCutVertex;                    /* is the atom a cut-vertex or not */
//   AT_NUMBR nRingSystem;                  /* starts from 1; number of a ring system */
//   AT_NUMBR nNumAtInRingSystem;           /* number of atoms in a ring system to which this at belongs */
//   AT_NUMBR nBlockSystem;                 /* ambiguous if the atom is a cut-vertex: better apply this to bonds */

// #if ( FIND_RINS_SYSTEMS_DISTANCES == 1 )
//   AT_NUMBR nDistanceFromTerminal;        /* not used */
// #endif

// #endif
// } NORM_ATOM;



@maneetgoyal maneetgoyal added the enhancement New feature or request label Jun 7, 2021
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