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//
// Copyright (C) 2024 Novartis and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
#include <GraphMol/Chirality.h>
#include <string>
#include <vector>
namespace RDKit {
namespace MinimalLib {
struct DrawingDetails {
int width = -1;
int height = -1;
int offsetx = 0;
int offsety = 0;
int panelWidth = -1;
int panelHeight = -1;
bool noFreetype = false;
bool kekulize = true;
bool addChiralHs = true;
bool wedgeBonds = true;
bool forceCoords = false;
bool wavyBonds = false;
bool useMolBlockWedging = false;
std::string legend;
std::vector<int> atomIds;
std::vector<int> bondIds;
};
struct MolDrawingDetails : public DrawingDetails {
std::map<int, DrawColour> atomMap;
std::map<int, DrawColour> bondMap;
std::map<int, std::vector<DrawColour>> atomMultiMap;
std::map<int, std::vector<DrawColour>> bondMultiMap;
std::map<int, double> radiiMap;
std::map<int, int> lineWidthMultiplierMap;
};
struct RxnDrawingDetails : public DrawingDetails {
bool highlightByReactant = false;
std::vector<DrawColour> highlightColorsReactants;
};
extern std::string process_mol_details(const std::string &details,
MolDrawingDetails &molDrawingDetails);
[[deprecated(
"please use the overload taking MolDrawingDetails& as parameter")]] extern std::
string
process_mol_details(const std::string &details, int &width, int &height,
int &offsetx, int &offsety, std::string &legend,
std::vector<int> &atomIds, std::vector<int> &bondIds,
std::map<int, DrawColour> &atomMap,
std::map<int, DrawColour> &bondMap,
std::map<int, double> &radiiMap, bool &kekulize,
bool &addChiralHs, bool &wedgeBonds, bool &forceCoords,
bool &wavyBonds);
extern std::string process_rxn_details(const std::string &details,
RxnDrawingDetails &rxnDrawingDetails);
[[deprecated(
"please use the overload taking RxnDrawingDetails& as parameter")]] extern std::
string
process_rxn_details(const std::string &details, int &width, int &height,
int &offsetx, int &offsety, std::string &legend,
std::vector<int> &atomIds, std::vector<int> &bondIds,
bool &kekulize, bool &highlightByReactant,
std::vector<DrawColour> &highlightColorsReactants);
class DrawerFromDetails {
public:
virtual ~DrawerFromDetails() {}
std::string draw_mol(const ROMol &mol) {
MolDrawingDetails molDrawingDetails;
molDrawingDetails.width = d_width;
molDrawingDetails.height = d_height;
if (!d_details.empty()) {
auto problems = process_mol_details(d_details, molDrawingDetails);
if (!problems.empty()) {
return problems;
}
}
initDrawer(molDrawingDetails);
const ROMol *molPtr = &mol;
std::unique_ptr<RWMol> drawnMol;
bool haveMultiMap = (!molDrawingDetails.atomMultiMap.empty() ||
!molDrawingDetails.bondMultiMap.empty());
if (molDrawingDetails.useMolBlockWedging || haveMultiMap) {
drawnMol.reset(new RWMol(mol));
molPtr = static_cast<ROMol *>(drawnMol.get());
if (molDrawingDetails.useMolBlockWedging) {
Chirality::reapplyMolBlockWedging(*drawnMol);
drawer().drawOptions().useMolBlockWedging = false;
}
}
drawer().setOffset(molDrawingDetails.offsetx, molDrawingDetails.offsety);
if (!haveMultiMap) {
MolDraw2DUtils::prepareAndDrawMolecule(
drawer(), *molPtr, molDrawingDetails.legend,
&molDrawingDetails.atomIds, &molDrawingDetails.bondIds,
molDrawingDetails.atomMap.empty() ? nullptr
: &molDrawingDetails.atomMap,
molDrawingDetails.bondMap.empty() ? nullptr
: &molDrawingDetails.bondMap,
molDrawingDetails.radiiMap.empty() ? nullptr
: &molDrawingDetails.radiiMap,
-1, molDrawingDetails.kekulize, molDrawingDetails.addChiralHs,
molDrawingDetails.wedgeBonds, molDrawingDetails.forceCoords,
molDrawingDetails.wavyBonds);
} else {
MolDraw2DUtils::prepareMolForDrawing(
*drawnMol, molDrawingDetails.kekulize, molDrawingDetails.addChiralHs,
molDrawingDetails.wedgeBonds, molDrawingDetails.forceCoords,
molDrawingDetails.wavyBonds);
drawer().drawMoleculeWithHighlights(
*drawnMol, molDrawingDetails.legend, molDrawingDetails.atomMultiMap,
molDrawingDetails.bondMultiMap, molDrawingDetails.radiiMap,
molDrawingDetails.lineWidthMultiplierMap);
}
return finalizeDrawing();
}
std::string draw_rxn(const ChemicalReaction &rxn) {
RxnDrawingDetails rxnDrawingDetails;
rxnDrawingDetails.width = d_width;
rxnDrawingDetails.height = d_height;
if (!d_details.empty()) {
auto problems = process_rxn_details(d_details, rxnDrawingDetails);
if (!problems.empty()) {
return problems;
}
}
initDrawer(rxnDrawingDetails);
if (!rxnDrawingDetails.kekulize) {
drawer().drawOptions().prepareMolsBeforeDrawing = false;
}
drawer().drawReaction(
rxn, rxnDrawingDetails.highlightByReactant,
!rxnDrawingDetails.highlightByReactant ||
rxnDrawingDetails.highlightColorsReactants.empty()
? nullptr
: &rxnDrawingDetails.highlightColorsReactants);
return finalizeDrawing();
}
protected:
void init(int w = -1, int h = -1,
const std::string &details = std::string()) {
d_width = w;
d_height = h;
d_details = details;
}
void updateDrawerParamsFromJSON() {
if (!d_details.empty()) {
MolDraw2DUtils::updateDrawerParamsFromJSON(drawer(), d_details);
}
}
private:
virtual MolDraw2D &drawer() const = 0;
virtual void initDrawer(const DrawingDetails &drawingDetails) = 0;
virtual std::string finalizeDrawing() = 0;
int d_width;
int d_height;
std::string d_details;
};
} // namespace MinimalLib
} // namespace RDKit
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