Compute2DCoordsMimicDistmat(...)
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Compute2DCoordsMimicDistmat( (Mol)mol, (AtomPairsParameters)distMat [, (bool)canonOrient=False [, (bool)clearConfs=True [, (float)weightDistMat=0.5 [, (int)nFlipsPerSample=3 [, (int)nSample=100 [, (int)sampleSeed=100 [, (bool)permuteDeg4Nodes=True [, (float)bondLength=-1.0]]]]]]]]) -> int :
Compute 2D coordinates for a molecule such
that the inter-atom distances mimic those in a user-provided
distance matrix.
The resulting coordinates are stored on each atom of the molecule
ARGUMENTS:
mol - the molecule of interest
distMat - distance matrix that we want the 2D structure to mimic
canonOrient - orient the molecule in a canonical way
clearConfs - if true, all existing conformations on the molecule
will be cleared
weightDistMat - weight assigned in the cost function to mimicing
the distance matrix.
This must be between (0.0,1.0). (1.0-weightDistMat)
is then the weight assigned to improving
the density of the 2D structure i.e. try to
make it spread out
nFlipsPerSample - number of rotatable bonds that are
flipped at random at a time.
nSample - Number of random samplings of rotatable bonds.
sampleSeed - seed for the random sampling process.
permuteDeg4Nodes - allow permutation of bonds at a degree 4
node during the sampling process
bondLength - change the default bond length for depiction
RETURNS:
ID of the conformation added to the molecule
C++ signature :
unsigned int Compute2DCoordsMimicDistmat(RDKit::ROMol {lvalue},boost::python::api::object [,bool=False [,bool=True [,double=0.5 [,unsigned int=3 [,unsigned int=100 [,int=100 [,bool=True [,double=-1.0]]]]]]]])
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