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

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)

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    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