12 #ifndef MOLDRAW2DUTILS_H
13 #define MOLDRAW2DUTILS_H
16 #include <boost/tuple/tuple.hpp>
22 class MolDraw2DColour;
24 namespace MolDraw2DUtils {
44 bool addChiralHs =
true,
45 bool wedgeBonds =
true,
46 bool forceCoords =
false);
67 MolDraw2D &drawer,
const ROMol &mol,
const std::string &legend =
"",
68 const std::vector<int> *highlight_atoms =
nullptr,
69 const std::vector<int> *highlight_bonds =
nullptr,
70 const std::map<int, DrawColour> *highlight_atom_map =
nullptr,
71 const std::map<int, DrawColour> *highlight_bond_map =
nullptr,
72 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
77 const std::string &json);
89 {0.557, 0.004, 0.322, 0.5},
91 {0.153, 0.392, 0.098, 0.5}};
113 MolDraw2D &drawer,
const double *grid,
const std::vector<double> &xcoords,
114 const std::vector<double> &ycoords,
size_t nContours,
115 std::vector<double> &levels,
const ContourParams &ps = ContourParams());
118 MolDraw2D &drawer,
const double *grid,
const std::vector<double> &xcoords,
119 const std::vector<double> &ycoords,
size_t nContours = 10,
121 std::vector<double> levels;
149 MolDraw2D &drawer,
const std::vector<Point2D> &locs,
150 const std::vector<double> &heights,
const std::vector<double> &widths,
151 size_t nContours, std::vector<double> &levels,
152 const ContourParams &ps = ContourParams());
155 MolDraw2D &drawer,
const std::vector<Point2D> &locs,
156 const std::vector<double> &heights,
const std::vector<double> &widths,
158 std::vector<double> levels;
164 #endif // MOLDRAW2DUTILS_H