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RDKit
Open-source cheminformatics and machine learning.
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The class for representing SubstanceGroups. More...
#include <SubstanceGroup.h>
Classes | |
struct | AttachPoint |
struct | CState |
Public Types | |
enum class | BondType { XBOND , CBOND } |
Bond type (see V3000 spec) More... | |
typedef std::array< RDGeom::Point3D, 3 > | Bracket |
Additional Inherited Members | |
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Dict | d_props |
The class for representing SubstanceGroups.
Notes:
Definition at line 55 of file SubstanceGroup.h.
typedef std::array<RDGeom::Point3D, 3> RDKit::SubstanceGroup::Bracket |
Definition at line 63 of file SubstanceGroup.h.
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delete |
No default constructor.
Main Constructor. Ownership is only set on this side of the relationship: mol->addSubstanceGroup(sgroup) still needs to be called to get ownership on the other side.
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default |
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inlinenoexcept |
Definition at line 102 of file SubstanceGroup.h.
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default |
Destructor.
void RDKit::SubstanceGroup::addAttachPoint | ( | unsigned int | aIdx, |
int | lvIdx, | ||
const std::string & | idStr | ||
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void RDKit::SubstanceGroup::addCState | ( | unsigned int | bondIdx, |
const RDGeom::Point3D & | vector | ||
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adjusts our atom IDs to reflect that an atom has been removed from the parent molecule decrements all atom IDs that are higher than atomIdx
raises a SubstanceGroupException
if atomIdx
is actually part of this substance group
adjusts our bond IDs to reflect that a bond has been removed from the parent molecule decrements all bond IDs that are higher than bondIdx
raises a SubstanceGroupException
if bondIdx
is actually part of this substance group
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Definition at line 190 of file SubstanceGroup.h.
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Definition at line 188 of file SubstanceGroup.h.
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Definition at line 189 of file SubstanceGroup.h.
Definition at line 170 of file SubstanceGroup.h.
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Definition at line 186 of file SubstanceGroup.h.
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Definition at line 182 of file SubstanceGroup.h.
Definition at line 172 of file SubstanceGroup.h.
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Definition at line 184 of file SubstanceGroup.h.
Definition at line 180 of file SubstanceGroup.h.
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Definition at line 185 of file SubstanceGroup.h.
Definition at line 181 of file SubstanceGroup.h.
get the index of this sgroup in dp_mol's sgroups vector (do not mistake this by the ID!)
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returns whether or not this group is valid; invalid groups must be ignored.
Definition at line 141 of file SubstanceGroup.h.
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Get the molecule that owns this instance.
Definition at line 134 of file SubstanceGroup.h.
References PRECONDITION.
Definition at line 171 of file SubstanceGroup.h.
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returns whether or not this belongs to a molecule
Definition at line 131 of file SubstanceGroup.h.
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default |
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inlinenoexcept |
Definition at line 112 of file SubstanceGroup.h.
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Definition at line 222 of file SubstanceGroup.h.
Definition at line 174 of file SubstanceGroup.h.
Definition at line 178 of file SubstanceGroup.h.
set whether or not this group is valid; invalid groups must be ignored.
Definition at line 144 of file SubstanceGroup.h.
Set owning molecule This only updates atoms and bonds; parent sgroup has to be updated independently, since parent might not exist at the time this is called.
Definition at line 175 of file SubstanceGroup.h.