Package rdkit :: Package Chem :: Package Subshape :: Module BuilderUtils
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Module BuilderUtils

source code

Functions [hide private]
 
ComputeGridIndices(shapeGrid, winRad) source code
 
ComputeShapeGridCentroid(pt, shapeGrid, winRad) source code
 
FindTerminalPtsFromShape(shape, winRad, fraction, maxGridVal=3) source code
 
FindTerminalPtsFromConformer(conf, winRad, nbrCount) source code
 
FindGridPointBetweenPoints(pt1, pt2, shapeGrid, winRad) source code
 
ClusterTerminalPts(pts, winRad, scale) source code
 
GetMoreTerminalPoints(shape, pts, winRad, maxGridVal, targetNumber=5)
adds a set of new terminal points using a max-min algorithm...
source code
 
FindFarthestGridPoint(shape, loc, winRad, maxGridVal)
find the grid point with max occupancy that is furthest from a ...
source code
 
ExpandTerminalPts(shape, pts, winRad, maxGridVal=3.0, targetNumPts=5)
find additional terminal points until a target number is reached...
source code
 
AppendSkeletonPoints(shapeGrid, termPts, winRad, stepDist, maxGridVal=3, maxDistC=15.0, distTol=1.5, symFactor=1.5) source code
 
CalculateDirectionsAtPoint(pt, shapeGrid, winRad) source code
 
AssignMolFeatsToPoints(pts, mol, featFactory, winRad) source code
Variables [hide private]
  __package__ = 'rdkit.Chem.Subshape'

Imports: Geometry, SubshapeObjects, math, numpy


Function Details [hide private]

GetMoreTerminalPoints(shape, pts, winRad, maxGridVal, targetNumber=5)

source code 
adds a set of new terminal points using a max-min algorithm
  

FindFarthestGridPoint(shape, loc, winRad, maxGridVal)

source code 
find the grid point with max occupancy that is furthest from a 
given location

ExpandTerminalPts(shape, pts, winRad, maxGridVal=3.0, targetNumPts=5)

source code 
find additional terminal points until a target number is reached