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
}