PC-Group

Defined in file pcsubstance.asn
C++ class: CPC_Group


PC-Group ::= SEQUENCE {

    -- Atoms in this group (list of aid from PC-Atoms, e.g. from MOL FIELD SAL)
    atoms                    SEQUENCE OF INTEGER,
    
    -- These enumerated values are adapted from the ctfile format specification
    type                     INTEGER {                     -- Type of group (e.g. from MOL field STY)
                                 sup        (1),           -- Superatom
                                 mul        (2),           -- Multiple group
                                 sru        (3),           -- Structure repeat unit (polymer)
                                 mon        (4),           -- Monomer
                                 mer        (5),           -- Mer type
                                 cop        (6),           -- Copolymer
                                 cro        (7),           -- Crosslink
                                 mod        (8),           -- Modification
                                 gra        (9),           -- Graft
                                 com       (10),           -- Component
                                 mix       (11),           -- Mixture
                                 for       (12),           -- Formulation
                                 dat       (13),           -- Data Sgroup
                                 any       (14),           -- Any polymer
                                 gen       (15),           -- Generic
                                 unknown  (255)
                             },
    subtype                  INTEGER {                     -- Subtype (e.g. from MOL field SST)
                                 alt        (1),           -- Alternating
                                 ran        (2),           -- Random
                                 blo        (3),           -- Block
                                 unknown  (255)
                             } OPTIONAL, 
    connectivity             INTEGER {                     -- Connectivity (e.g. from MOL field SCN)
                                 hh         (1),           -- Head-to-head
                                 ht         (2),           -- Head-to-tail
                                 eu         (3),           -- Either unknown
                                 unknown  (255)
                             } OPTIONAL,

    label                    INTEGER OPTIONAL,             -- Label (e.g. from MOL field SLB)
    subscript                VisibleString OPTIONAL,       -- Subscript (e.g. from MOL field SMT)
    
    repeat-count             CHOICE {                      -- Repeat count (e.g. for polymers)
                                 exact     INTEGER,
                                 range     SEQUENCE {
                                     lower     INTEGER,
                                     upper     INTEGER
                                 }
                             } OPTIONAL,
    
    -- Special bonds in this group (typically capping/crossing bonds, e.g. from MOL field SBL)
    --   If present, from and to must be parallel lists of aid from PC-Bonds
    bonds                    SEQUENCE {
                                 from      SEQUENCE OF INTEGER,
                                 to        SEQUENCE OF INTEGER
                             } OPTIONAL,
    
    -- Bracket display (e.g. from MOL field SDI)
    brackets                 SEQUENCE {
                                 left      PC-Bracket,
                                 right     PC-Bracket
                             } OPTIONAL
}