Module rdShapeHelpers

Compute the lower and upper corners of a cuboid that will fit the conformer
C++ signature:
    ComputeConfBox(RDKit::Conformer conf, boost::python::api::object trans=None, double padding=2.0) -> boost::python::tuple

Compute the size of the box that can fit the conformations, and offset 
   of the box from the origin

C++ signature:
    ComputeConfDimsAndOffset(RDKit::Conformer conf, boost::python::api::object trans=None, double padding=2.0) -> boost::python::tuple

Compute the union of two boxes, so that all the points in both boxes are 
    contain in the new box
C++ signature:
    ComputeUnionBox(boost::python::tuple, boost::python::tuple) -> boost::python::tuple

Encode the shape of a molecule (one of it conformer) onto a grid

 
 ARGUMENTS:

    - mol : the molecule of interest
    - grid : grid onto which the encoding is written 
    - confId : id of the conformation of interest on mol (defaults to the first one) 
    - trans : any transformation that needs to be used to encode onto the grid (note the molecule remain unchanged) 
    - vdwScale : Scaling factor for the radius of the atoms to determine the base radius 
                 used in the encoding - grid points inside this sphere carry the maximum occupany 
    - setpSize : thickness of the layers outside the base radius, the occupancy value is decreased 
                 from layer to layer from the maximum value 
    - maxLayers : the maximum number of layers - defaults to the number allowed the number of bits 
                  use per grid point - e.g. two bits per grid point will allow 3 layers
    - ignoreHs : when set, the contribution of Hs to the shape will be ignored

C++ signature:
    EncodeShape(RDKit::ROMol mol, RDGeom::UniformGrid3D {lvalue} grid, int confId=-1, boost::python::api::object trans=None, double vdwScale=0.80000000000000004, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=True) -> void*

Compute the shape protrude distance between two molecule based on a predefined alignment
  
  ARGUMENTS:
    - mol1 : The first molecule of interest 
    - mol2 : The second molecule of interest 
    - confId1 : Conformer in the first molecule (defaults to first conformer) 
    - confId2 : Conformer in the second molecule (defaults to first conformer) 
    - gridSpacing : resolution of the grid used to encode the molecular shapes 
    - bitsPerPoint : number of bit used to encode the occupancy at each grid point 
                          defaults to two bits per grid point 
    - vdwScale : Scaling factor for the radius of the atoms to determine the base radius 
                used in the encoding - grid points inside this sphere carry the maximum occupan 
    - stepSize : thickness of the each layer outside the base radius, the occupancy value is decreased 
                 from layer to layer from the maximum value 
    - maxLayers : the maximum number of layers - defaults to the number allowed the number of bits 
                  use per grid point - e.g. two bits per grid point will allow 3 layers 
    - ignoreHs : when set, the contribution of Hs to the shape will be ignored
    - allowReordering : when set, the order will be automatically updated so that the value calculated
                        is the protrusion of the smaller shape from the larger one.

C++ signature:
    ShapeProtrudeDist(RDKit::ROMol mol1, RDKit::ROMol mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, RDKit::DiscreteValueVect::DiscreteValueType bitsPerPoint=DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE, double vdwScale=0.80000000000000004, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=True, bool allowReordering=True) -> double

Compute the shape tanimoto distance between two molecule based on a predefined alignment
  
  ARGUMENTS:
    - mol1 : The first molecule of interest 
    - mol2 : The second molecule of interest 
    - confId1 : Conformer in the first molecule (defaults to first conformer) 
    - confId2 : Conformer in the second molecule (defaults to first conformer) 
    - gridSpacing : resolution of the grid used to encode the molecular shapes 
    - bitsPerPoint : number of bit used to encode the occupancy at each grid point 
                          defaults to two bits per grid point 
    - vdwScale : Scaling factor for the radius of the atoms to determine the base radius 
                used in the encoding - grid points inside this sphere carry the maximum occupan 
    - stepSize : thickness of the each layer outside the base radius, the occupancy value is decreased 
                 from layer to layer from the maximum value 
    - maxLayers : the maximum number of layers - defaults to the number allowed the number of bits 
                  use per grid point - e.g. two bits per grid point will allow 3 layers 
    - ignoreHs : when set, the contribution of Hs to the shape will be ignored

C++ signature:
    ShapeTanimotoDist(RDKit::ROMol mol1, RDKit::ROMol mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, RDKit::DiscreteValueVect::DiscreteValueType bitsPerPoint=DataStructs.cDataStructs.DiscreteValueType.TWOBITVALUE, double vdwScale=0.80000000000000004, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=True) -> double