Data structure for atom representation in the MOL format.
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#include <mol_fmt.h>
Data structure for atom representation in the MOL format.
- Parameters
-
| fx | x coordinate: F10.5; Generic |
| fy | y coordinate: F10.5; Generic |
| fz | z coordinate: F10.5; Generic |
| symbol | Element symbol (aaa; up to 6 characters) |
| mass_difference | Mass difference (dd; (M_ISO); Generic: -3..+4 otherwise 0 or 127=most abund. isotope ) |
| charge | Formal charge (M CHG) |
| radical | Radical status (M RAD) |
| stereo_parity | Stereochemical parity (M STY) |
| H_count_plus_1 | Hydrogen count plus one (hhh; Query; Hn means >= n H; H0 means no H) |
| stereo_care | bbb; Query: 0=ignore; 1=must match |
| valence | vvv: <vvv: 0=no marking; (1..14)=(1..14); 15=zero valence.Number of bonds includes bonds to impl. H's> |
| H0_designator | HHH: CPSS |
| reaction_component_type | rrr: CPSS: 1=reactant, 2=product, 3=intermediate |
| reaction_component_num | iii: CPSS: 0 to (n-1) |
| atom_atom_mapping_num | mmm: Reaction: 1..255 |
| cInversionRetentionFlag | nnn: 1=inverted, 2=retained config.; 0=property not applied |
| exact_change_flag | eee |
| my_n_impH | number of implicit H calculated for adding H to strings in STDATA |
| display_tom | Do not hide element's name (applies to C 7-25-98 DCh) |
| atom_aliased_flag | Do not remove charge/radical/isotope if it is in the alias. 9-3-99 DCh |
◆ atom_aliased_flag
| char A_MOL_FMT_ATOM::atom_aliased_flag |
◆ charge
◆ display_tom
| char A_MOL_FMT_ATOM::display_tom |
◆ fx
| double A_MOL_FMT_ATOM::fx |
◆ fy
| double A_MOL_FMT_ATOM::fy |
◆ fz
| double A_MOL_FMT_ATOM::fz |
◆ mass_difference
| S_CHAR A_MOL_FMT_ATOM::mass_difference |
◆ my_n_impH
| char A_MOL_FMT_ATOM::my_n_impH |
◆ radical
| char A_MOL_FMT_ATOM::radical |
◆ stereo_parity
| char A_MOL_FMT_ATOM::stereo_parity |
◆ symbol
| char A_MOL_FMT_ATOM::symbol[6] |
◆ valence
| char A_MOL_FMT_ATOM::valence |
The documentation for this struct was generated from the following file:
Collaboration diagram for A_MOL_FMT_ATOM:
1.9.8 