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RDKit
Open-source cheminformatics and machine learning.
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these are the actual elements in the molecular stack More...
#include <Canon.h>
Public Member Functions | |
MolStackElem (Atom *at) | |
construct an Atom node More... | |
MolStackElem (Bond *bond, int idx) | |
construct a bond node More... | |
MolStackElem (int idx) | |
construct for a ring closure More... | |
MolStackElem (const char *chr, int idx) | |
construct for a branch opening or closing More... | |
Public Attributes | |
MolStackTypes | type |
stores the type of node More... | |
MolStackUnion | obj |
holds our pointer (if appropriate) More... | |
int | number |
stores our number (relevant for bonds and ring closures) More... | |
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inlineexplicit |
construct an Atom node
Definition at line 52 of file Canon.h.
References RDKit::Canon::MolStackUnion::atom, RDKit::Canon::MOL_STACK_ATOM, obj, and type.
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inlineexplicit |
construct a bond node
bond | pointer to the Bond being added |
idx | index of the Atom traversed before this Bond (beginAtom in the canonical traversal order) |
Definition at line 63 of file Canon.h.
References RDKit::Canon::MolStackUnion::bond, RDKit::Canon::MOL_STACK_BOND, number, obj, and type.
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inlineexplicit |
construct for a ring closure
Definition at line 69 of file Canon.h.
References RDKit::Canon::MOL_STACK_RING, number, and type.
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inlineexplicit |
construct for a branch opening or closing
Definition at line 74 of file Canon.h.
References RDKit::Canon::MOL_STACK_BRANCH_CLOSE, RDKit::Canon::MOL_STACK_BRANCH_OPEN, number, and type.
int RDKit::Canon::MolStackElem::number |
stores our number (relevant for bonds and ring closures)
Definition at line 89 of file Canon.h.
Referenced by MolStackElem().
MolStackUnion RDKit::Canon::MolStackElem::obj |
holds our pointer (if appropriate)
Definition at line 88 of file Canon.h.
Referenced by MolStackElem().
MolStackTypes RDKit::Canon::MolStackElem::type |