78 lines
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4.1 KiB
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78 lines
No EOL
4.1 KiB
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<h3>PC-Group</h3><pre>Defined in file <a href="pcsubstance.asn.html">pcsubstance.asn</a>
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C++ class: <a href="../doxyhtml/classCPC__Group.html">CPC_Group</a>
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PC-Group ::= SEQUENCE {
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-- Atoms in this group (list of aid from <a href="PC-Atoms.html">PC-Atoms</a>, e.g. from MOL FIELD SAL)
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atoms SEQUENCE OF INTEGER,
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-- These enumerated values are adapted from the ctfile format specification
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type INTEGER { -- Type of group (e.g. from MOL field STY)
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sup (1), -- Superatom
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mul (2), -- Multiple group
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sru (3), -- Structure repeat unit (polymer)
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mon (4), -- Monomer
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mer (5), -- Mer type
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cop (6), -- Copolymer
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cro (7), -- Crosslink
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mod (8), -- Modification
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gra (9), -- Graft
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com (10), -- <a href="Component.html">Component</a>
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mix (11), -- Mixture
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for (12), -- Formulation
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dat (13), -- Data Sgroup
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any (14), -- Any polymer
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gen (15), -- Generic
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unknown (255)
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},
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subtype INTEGER { -- Subtype (e.g. from MOL field SST)
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alt (1), -- Alternating
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ran (2), -- Random
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blo (3), -- Block
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unknown (255)
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} OPTIONAL,
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connectivity INTEGER { -- Connectivity (e.g. from MOL field SCN)
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hh (1), -- Head-to-head
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ht (2), -- Head-to-tail
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eu (3), -- Either unknown
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unknown (255)
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} OPTIONAL,
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label INTEGER OPTIONAL, -- Label (e.g. from MOL field SLB)
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subscript VisibleString OPTIONAL, -- Subscript (e.g. from MOL field SMT)
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repeat-count CHOICE { -- <a href="Repeat.html">Repeat</a> count (e.g. for polymers)
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exact INTEGER,
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range SEQUENCE {
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lower INTEGER,
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upper INTEGER
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}
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} OPTIONAL,
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-- Special bonds in this group (typically capping/crossing bonds, e.g. from MOL field SBL)
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-- If present, from and to must be parallel lists of aid from <a href="PC-Bonds.html">PC-Bonds</a>
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bonds SEQUENCE {
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from SEQUENCE OF INTEGER,
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to SEQUENCE OF INTEGER
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} OPTIONAL,
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-- Bracket display (e.g. from MOL field SDI)
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brackets SEQUENCE {
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left <a href="PC-Bracket.html">PC-Bracket</a>,
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right <a href="PC-Bracket.html">PC-Bracket</a>
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} OPTIONAL
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}</pre>
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