rdkit.Chem.Subshape.BuilderUtils

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, verbose=False) | source code
CalculateDirectionsAtPoint(pt, shapeGrid, winRad) | source code
AssignMolFeatsToPoints(pts, mol, featFactory, winRad) | source code

Variables | [hide private]
| __package__ = ``'``rdkit.Chem.Subshape``'``

Imports: math, numpy, Geometry, SubshapeObjects

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