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RDKit
Open-source cheminformatics and machine learning.
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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,
unsigned int nSamples = 0,
77 int sampleSeed = 0,
bool permuteDeg4Nodes =
false,
bool forceRDKit =
false);
130 bool canonOrient =
true,
bool clearConfs =
true,
double weightDistMat = 0.5,
131 unsigned int nFlipsPerSample = 3,
unsigned int nSamples = 100,
132 int sampleSeed = 25,
bool permuteDeg4Nodes =
true,
bool forceRDKit =
false);
163 bool acceptFailure =
false,
bool forceRDKit =
false);
189 RDKit::ROMol *referencePattern = 0,
bool acceptFailure =
false,
190 bool forceRDKit =
false);
#define RDKIT_DEPICTOR_EXPORT
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 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.
DepictException(const char *msg)
const char * message() const
std::map< int, Point2D > INT_POINT2D_MAP
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.
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.
DepictException(const std::string msg)