17 #include <boost/smart_ptr.hpp> 25 #ifdef RDK_BUILD_COORDGEN_SUPPORT 35 const char *
message()
const {
return _msg.c_str(); };
75 bool canonOrient =
false,
bool clearConfs =
true,
76 unsigned int nFlipsPerSample = 0,
77 unsigned int nSamples = 0,
int sampleSeed = 0,
78 bool permuteDeg4Nodes =
false,
79 bool forceRDKit =
false);
132 bool canonOrient =
true,
bool clearConfs =
true,
double weightDistMat = 0.5,
133 unsigned int nFlipsPerSample = 3,
unsigned int nSamples = 100,
134 int sampleSeed = 25,
bool permuteDeg4Nodes =
true,
bool forceRDKit =
false);
164 RDKit::ROMol *referencePattern = static_cast<RDKit::ROMol *>(0),
165 bool acceptFailure =
false,
bool forceRDKit =
false);
193 bool acceptFailure =
false,
194 bool forceRDKit =
false);
DepictException(const std::string msg)
DepictException(const char *msg)
std::map< int, Point2D > INT_POINT2D_MAP
RDKIT_DEPICTOR_EXPORT void generateDepictionMatching3DStructure(RDKit::ROMol &mol, const RDKit::ROMol &reference, int confId=-1, RDKit::ROMol *referencePattern=0, bool acceptFailure=false, bool forceRDKit=false)
Generate a 2D depiction for a molecule where all or part of.
boost::shared_array< double > DOUBLE_SMART_PTR
RDKIT_DEPICTOR_EXPORT unsigned int compute2DCoords(RDKit::ROMol &mol, const RDGeom::INT_POINT2D_MAP *coordMap=0, bool canonOrient=false, bool clearConfs=true, unsigned int nFlipsPerSample=0, unsigned int nSamples=0, int sampleSeed=0, bool permuteDeg4Nodes=false, bool forceRDKit=false)
Generate 2D coordinates (a depiction) for a molecule.
RDKIT_DEPICTOR_EXPORT unsigned int compute2DCoordsMimicDistMat(RDKit::ROMol &mol, const DOUBLE_SMART_PTR *dmat=0, bool canonOrient=true, bool clearConfs=true, double weightDistMat=0.5, unsigned int nFlipsPerSample=3, unsigned int nSamples=100, int sampleSeed=25, bool permuteDeg4Nodes=true, bool forceRDKit=false)
Compute the 2D coordinates such the interatom distances.
RDKIT_DEPICTOR_EXPORT void generateDepictionMatching2DStructure(RDKit::ROMol &mol, const RDKit::ROMol &reference, int confId=-1, RDKit::ROMol *referencePattern=static_cast< RDKit::ROMol *>(0), bool acceptFailure=false, bool forceRDKit=false)
Compute 2D coordinates where a piece of the molecule is.
const char * message() const
#define RDKIT_DEPICTOR_EXPORT