RDKit
Open-source cheminformatics and machine learning.
DrawMol.h File Reference
#include <map>
#include <string>
#include <vector>
#include <Geometry/point.h>
#include <GraphMol/MolDraw2D/AtomSymbol.h>
#include <GraphMol/MolDraw2D/DrawAnnotation.h>
#include <GraphMol/MolDraw2D/DrawShape.h>
#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>

Go to the source code of this file.

Classes

class  RDKit::MolDraw2D_detail::DrawMol
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolDraw2D_detail
 

Functions

void RDKit::MolDraw2D_detail::centerMolForDrawing (RWMol &mol, int confId=1)
 
void RDKit::MolDraw2D_detail::prepareStereoGroups (RWMol &mol)
 
bool RDKit::MolDraw2D_detail::isLinearAtom (const Atom &atom, const std::vector< Point2D > &atCds)
 
std::string RDKit::MolDraw2D_detail::getAtomListText (const Atom &atom)
 
DrawColour RDKit::MolDraw2D_detail::getColour (int atom_idx, const MolDrawOptions &drawOptions, const std::vector< int > &atomicNums, const std::vector< int > *highlightAtoms, const std::map< int, DrawColour > *highlightMap)
 
DrawColour RDKit::MolDraw2D_detail::getColourByAtomicNum (int atomicNum, const MolDrawOptions &drawOptions)
 
int RDKit::MolDraw2D_detail::getHighlightBondWidth (const MolDrawOptions &drawOptions, int bond_idx, const std::map< int, int > *highlight_linewidth_multipliers)
 
void RDKit::MolDraw2D_detail::calcDoubleBondLines (const ROMol &mol, double offset, const Bond &bond, const std::vector< Point2D > &at_cds, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f)
 
void RDKit::MolDraw2D_detail::calcTripleBondLines (double offset, const Bond &bond, const std::vector< Point2D > &at_cds, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f)
 
Point2D RDKit::MolDraw2D_detail::calcPerpendicular (const Point2D &cds1, const Point2D &cds2)
 
Point2D RDKit::MolDraw2D_detail::calcInnerPerpendicular (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3)
 
Point2D RDKit::MolDraw2D_detail::bondInsideRing (const ROMol &mol, const Bond &bond, const Point2D &cds1, const Point2D &cds2, const std::vector< Point2D > &at_cds)
 
Point2D RDKit::MolDraw2D_detail::bondInsideDoubleBond (const ROMol &mol, const Bond &bond, const std::vector< Point2D > &at_cds)
 
void RDKit::MolDraw2D_detail::adjustBondEndForString (const Point2D &end2, double padding, const std::vector< std::shared_ptr< StringRect >> &rects, Point2D &moveEnd)
 
void RDKit::MolDraw2D_detail::findRadicalExtremes (const std::vector< std::tuple< StringRect, OrientType, int >> &radicals, double &xmin, double &xmax, double &ymin, double &ymax)
 
void RDKit::MolDraw2D_detail::findRectExtremes (const StringRect &rect, const TextAlignType &align, double &xmin, double &xmax, double &ymin, double &ymax)
 
void RDKit::MolDraw2D_detail::getBondHighlightsForAtoms (const ROMol &mol, const std::vector< int > &highlight_atoms, std::vector< int > &highlight_bonds)