Algorithms to determine local shape from graph information. More...
#include "boost/optional/optional_fwd.hpp"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/RankingInformation.h"
#include <map>
Go to the source code of this file.
Data Structures | |
struct | Scine::Molassembler::ShapeInference::BindingSite |
Type used to represent minimal binding site information. More... | |
Namespaces | |
Scine::Molassembler | |
Central library namespace. | |
Scine::Molassembler::ShapeInference | |
Methods to determine local shapes of atoms based on graph information. | |
Functions | |
double | Scine::Molassembler::ShapeInference::bondWeight (BondType bond) |
Map bond type to a floating-point weight. More... | |
int | Scine::Molassembler::ShapeInference::formalCharge (const Graph &graph, AtomIndex index) |
Calculates the formal charge on a main group-element atom. More... | |
boost::optional< Shapes::Shape > | Scine::Molassembler::ShapeInference::vsepr (Utils::ElementType centerAtomType, const std::vector< BindingSite > &sites, int formalCharge) |
Applies very basic VSEPR theory to derive a shape based on graph information. More... | |
Shapes::Shape | Scine::Molassembler::ShapeInference::firstOfSize (unsigned size) |
Yields the first shape of required size. More... | |
std::vector< BindingSite > | Scine::Molassembler::ShapeInference::reduceToSiteInformation (const Graph &molGraph, AtomIndex index, const RankingInformation &ranking) |
Reduces a ranking to binding site information. | |
boost::optional< Shapes::Shape > | Scine::Molassembler::ShapeInference::inferShape (const Graph &graph, AtomIndex index, const RankingInformation &ranking) |
Forwards inference to appropriate model depending on environment. More... | |
Algorithms to determine local shape from graph information.