Structure describing a polymer unit. More...

#include <inpdef.h>

Collaboration diagram for OAD_PolymerUnit:

Data Fields
int	id

int	type

int	subtype

int	conn

int	label

int	na

int	nb

int	cyclizable

int	cyclized

double	xbr1 [4]

double	xbr2 [4]

char	smt [80]

int	representation

int	cap1

int	end_atom1

int	end_atom2

int	cap2

int	cap1_is_undef

int	cap2_is_undef

int *	alist

int *	blist

int	maxbkbonds

int	nbkbonds

int **	bkbonds

Detailed Description

Structure describing a polymer unit.

Parameters

id	It is what is called 'Sgroup number' in CTFILE
type	Type as by MDL format (STY)
subtype	Subtype as by MDL format (SST)
conn	Connection scheme as by MDL format (SCN)
label	It is what is called 'unique Sgroup identifier' CTFILE
na	Number of atoms in the unit
nb	Number of bonds in the unit
cyclizable	=1 if frame shift via CRU 'cyclization' is applicable
cyclized	=1 if CRU already was frame_shift' treated
xbr1	Bracket ends coordinates (SDI)
xbr2	Bracket ends coordinates (SDI)
smt	Sgroup Subscript (SMT)
representation
cap1	Cap atom 1
end_atom1	End atom 1
end_atom2	End atom 2
cap2	Cap atom 2
cap1_is_undef	=1 if cap1 is undefined (star)
cap2_is_undef	=1 if cap2 is undefined (star)
alist	List of atoms in the unit (SAL)
blist	Bonds in the unit as list [atom1, atom2; atom1, atom2,..] for crossing bonds (S)
maxbkbonds	Max (allocd) number of frame_shift involved bonds
nbkbonds	Number of bkbonds in CRU main chain bkbonds are [breakable at possible frame shift] backbone bonds in between "left" end_atom1 and "right" end_atom2 ends (they may be only single-order non-intraring bonds)
bkbonds	List of [breakable] backbone bonds [(a1,a2), (a3,a4),...]

Field Documentation

◆ alist

int* OAD_PolymerUnit::alist

◆ bkbonds

int** OAD_PolymerUnit::bkbonds

◆ blist

int* OAD_PolymerUnit::blist

◆ cap1

int OAD_PolymerUnit::cap1

◆ cap1_is_undef

int OAD_PolymerUnit::cap1_is_undef

◆ cap2

int OAD_PolymerUnit::cap2

◆ cap2_is_undef

int OAD_PolymerUnit::cap2_is_undef

◆ conn

int OAD_PolymerUnit::conn

◆ cyclizable

int OAD_PolymerUnit::cyclizable

◆ cyclized

int OAD_PolymerUnit::cyclized

◆ end_atom1

int OAD_PolymerUnit::end_atom1

◆ end_atom2

int OAD_PolymerUnit::end_atom2

◆ id

int OAD_PolymerUnit::id

◆ label

int OAD_PolymerUnit::label

◆ maxbkbonds

int OAD_PolymerUnit::maxbkbonds

◆ na

int OAD_PolymerUnit::na

◆ nb

int OAD_PolymerUnit::nb

◆ nbkbonds

int OAD_PolymerUnit::nbkbonds

◆ representation

int OAD_PolymerUnit::representation

◆ smt

char OAD_PolymerUnit::smt[80]

◆ subtype

int OAD_PolymerUnit::subtype

◆ type

int OAD_PolymerUnit::type

◆ xbr1

double OAD_PolymerUnit::xbr1[4]

◆ xbr2

double OAD_PolymerUnit::xbr2[4]

The documentation for this struct was generated from the following file:

INCHI-1-SRC/INCHI_BASE/src/inpdef.h

Data Fields