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InChI
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InChI
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Connection table data structure. More...
#include <mol_fmt.h>
Collaboration diagram for A_MOL_FMT_CTAB:Data Fields | |
| int | n_atoms |
| int | n_bonds |
| char | chiral_flag |
| short | n_stext_entries |
| short | n_property_lines |
| short | follow_inchi_1_treating_iso_mass |
| char | version_string [7] |
| MOL_FMT_ATOM * | atoms |
| MOL_FMT_BOND * | bonds |
| MOL_COORD * | coords |
| MOL_FMT_SGROUPS | sgroups |
| MOL_FMT_v3000 * | v3000 |
Connection table data structure.
| n_atoms | Number of atoms in the molecule. |
| n_bonds | Number of bonds in the molecule. |
| n_atom_lists | Number of atom lists. |
| chiral_flag | Chiral flag indicating the presence of chiral centers. |
| n_stext_entries | Number of stereo text entries. |
| n_reaction_components_plus_1 | Number of reaction components. |
| n_reactants | Number of reactants. |
| n_products | Number of products. |
| n_intermediates | Number of intermediates. |
| n_property_lines | Number of property lines. |
| follow_inchi_1_treating_iso_mass | Flag indicating whether to follow InChI-1 treating isotopic mass. |
| version_string | Version string indicating the format version. |
| atoms | Pointer to the array of atom block data structure. |
| bonds | Pointer to the array of bond block data structure. |
| coords | Pointer to the array of coordinate data structure. |
| sgroups | Growable array of pointers to Sgroup objects. |
| v3000 | Pointer to the V3000 specific data structure. |
| MOL_FMT_ATOM* A_MOL_FMT_CTAB::atoms |
| MOL_FMT_BOND* A_MOL_FMT_CTAB::bonds |
| char A_MOL_FMT_CTAB::chiral_flag |
| MOL_COORD* A_MOL_FMT_CTAB::coords |
| short A_MOL_FMT_CTAB::follow_inchi_1_treating_iso_mass |
| int A_MOL_FMT_CTAB::n_atoms |
| int A_MOL_FMT_CTAB::n_bonds |
| short A_MOL_FMT_CTAB::n_property_lines |
| short A_MOL_FMT_CTAB::n_stext_entries |
| MOL_FMT_SGROUPS A_MOL_FMT_CTAB::sgroups |
| MOL_FMT_v3000* A_MOL_FMT_CTAB::v3000 |
| char A_MOL_FMT_CTAB::version_string[7] |
1.9.8 