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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
RDKIT_MOLDRAW2D_EXPORT void | arcPoints (const Point2D &cds1, const Point2D &cds2, std::vector< Point2D > &res, float startAng=0, float extent=360) |
RDKIT_MOLDRAW2D_EXPORT void | addStereoAnnotation (const ROMol &mol, bool includeRelativeCIP=false) |
add R/S, relative stereo, and E/Z annotations to atoms and bonds More... | |
RDKIT_MOLDRAW2D_EXPORT void | addAtomIndices (const ROMol &mol) |
add annotations with atom indices. More... | |
RDKIT_MOLDRAW2D_EXPORT void | addBondIndices (const ROMol &mol) |
add annotations with bond indices. More... | |
RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D > | getBracketPoints (const Point2D &p1, const Point2D &p2, const Point2D &refPt, const std::vector< std::pair< Point2D, Point2D >> &bondSegments, double bracketFrac=0.1) |
RDKIT_MOLDRAW2D_EXPORT void | drawShapes (MolDraw2D &drawer, const std::vector< MolDrawShape > &shapes) |
RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D > | handdrawnLine (Point2D cds1, Point2D cds2, double scale, bool shiftBegin=false, bool shiftEnd=false, unsigned nSteps=4, double deviation=0.03, double endShift=0.5) |
std::string | formatDouble (double val) |
Variables | |
const int | char_widths [] |
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add annotations with atom indices.
Definition at line 62 of file MolDraw2DDetails.h.
References RDKit::common_properties::atomNote, RDKit::ROMol::atoms(), RDKit::RDProps::hasProp(), RDKit::RDProps::setProp(), and RDKit::CIPLabeler::to_string().
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add annotations with bond indices.
Definition at line 78 of file MolDraw2DDetails.h.
References RDKit::common_properties::bondNote, RDKit::ROMol::bonds(), RDKit::RDProps::hasProp(), RDKit::RDProps::setProp(), and RDKit::CIPLabeler::to_string().
RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::addStereoAnnotation | ( | const ROMol & | mol, |
bool | includeRelativeCIP = false |
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add R/S, relative stereo, and E/Z annotations to atoms and bonds
RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::arcPoints | ( | const Point2D & | cds1, |
const Point2D & | cds2, | ||
std::vector< Point2D > & | res, | ||
float | startAng = 0 , |
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float | extent = 360 |
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RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::drawShapes | ( | MolDraw2D & | drawer, |
const std::vector< MolDrawShape > & | shapes | ||
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Definition at line 106 of file MolDraw2DDetails.h.
RDKIT_MOLDRAW2D_EXPORT std::vector<Point2D> RDKit::MolDraw2D_detail::getBracketPoints | ( | const Point2D & | p1, |
const Point2D & | p2, | ||
const Point2D & | refPt, | ||
const std::vector< std::pair< Point2D, Point2D >> & | bondSegments, | ||
double | bracketFrac = 0.1 |
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RDKIT_MOLDRAW2D_EXPORT std::vector<Point2D> RDKit::MolDraw2D_detail::handdrawnLine | ( | Point2D | cds1, |
Point2D | cds2, | ||
double | scale, | ||
bool | shiftBegin = false , |
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bool | shiftEnd = false , |
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unsigned | nSteps = 4 , |
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double | deviation = 0.03 , |
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double | endShift = 0.5 |
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const int RDKit::MolDraw2D_detail::char_widths[] |
Definition at line 31 of file MolDraw2DDetails.h.