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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
detail | |
Typedefs | |
typedef int | ElementType |
Enumerations | |
enum | PrimType { LINE =1, WEDGE, ATOM, BOUNDS, RESOLUTION } |
enum | OrientType { C =0, N, E, S, W } |
Functions | |
void | DrawingToCairo (const std::vector< int > &drawing, cairo_t *cr, int width, int height, int fontSize=12, int maxDotsPerAngstrom=60) |
std::string | DrawingToSVG (const std::vector< int > &drawing, unsigned int lineWidthMult=2, unsigned int fontSize=50, bool includeAtomCircles=false) |
std::vector< ElementType > | DrawMol (const ROMol &mol, int confId=-1, const std::vector< int > *highlightAtoms=0, bool includeAtomCircles=false, unsigned int dotsPerAngstrom=100, double dblBondOffset=0.3, double dblBondLengthFrac=0.8, double angstromsPerChar=0.20) |
std::vector< int > | MolToDrawing (const RDKit::ROMol &mol, const std::vector< int > *highlightAtoms=0, bool kekulize=true, bool includeAtomCircles=false) |
typedef int RDKit::Drawing::ElementType |
Definition at line 38 of file MolDrawing.h.
Enumerator | |
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C | |
N | |
E | |
S | |
W |
Definition at line 47 of file MolDrawing.h.
Enumerator | |
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LINE | |
WEDGE | |
ATOM | |
BOUNDS | |
RESOLUTION |
Definition at line 40 of file MolDrawing.h.
void RDKit::Drawing::DrawingToCairo | ( | const std::vector< int > & | drawing, |
cairo_t * | cr, | ||
int | width, | ||
int | height, | ||
int | fontSize = 12 , |
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int | maxDotsPerAngstrom = 60 |
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Definition at line 157 of file DrawingToCairo.h.
References ATOM, BOUNDS, LINE, PRECONDITION, and RESOLUTION.
std::string RDKit::Drawing::DrawingToSVG | ( | const std::vector< int > & | drawing, |
unsigned int | lineWidthMult = 2 , |
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unsigned int | fontSize = 50 , |
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bool | includeAtomCircles = false |
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Definition at line 138 of file DrawingToSVG.h.
References ATOM, BOUNDS, RDKit::Drawing::detail::drawLine(), and LINE.
std::vector<ElementType> RDKit::Drawing::DrawMol | ( | const ROMol & | mol, |
int | confId = -1 , |
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const std::vector< int > * | highlightAtoms = 0 , |
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bool | includeAtomCircles = false , |
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unsigned int | dotsPerAngstrom = 100 , |
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double | dblBondOffset = 0.3 , |
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double | dblBondLengthFrac = 0.8 , |
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double | angstromsPerChar = 0.20 |
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Definition at line 145 of file MolDrawing.h.
References RDKit::Bond::AROMATIC, ATOM, RDKit::RingInfo::bondRings(), BOUNDS, C, RDGeom::Point2D::dotProduct(), RDKit::Bond::DOUBLE, RDKit::Drawing::detail::drawLine(), E, RDKit::MolOps::findSSSR(), RDKit::ROMol::getAtomBonds(), RDKit::Atom::getAtomicNum(), RDKit::Drawing::detail::getAtomSymbolAndOrientation(), RDKit::ROMol::getAtomWithIdx(), RDKit::ROMol::getConformer(), RDKit::ROMol::getNumAtoms(), RDKit::Conformer::getPositions(), RDKit::ROMol::getRingInfo(), RDKit::ROMol::getVertices(), RDKit::RingInfo::isInitialized(), N, RDGeom::Point2D::normalize(), RDKit::RingInfo::numBondRings(), RESOLUTION, RDGeom::Point2D::rotate90(), S, RDKit::Bond::SINGLE, RDKit::Bond::TRIPLE, W, RDGeom::Point3D::x, RDGeom::Point2D::x, RDGeom::Point3D::y, and RDGeom::Point2D::y.
Referenced by MolToDrawing().
std::vector<int> RDKit::Drawing::MolToDrawing | ( | const RDKit::ROMol & | mol, |
const std::vector< int > * | highlightAtoms = 0 , |
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bool | kekulize = true , |
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bool | includeAtomCircles = false |
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Definition at line 408 of file MolDrawing.h.
References RDDepict::compute2DCoords(), DrawMol(), RDKit::ROMol::getNumConformers(), and RDKit::MolOps::Kekulize().