rdkit.Chem.Subshape.BuilderUtils module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Subshape.BuilderUtils module

`rdkit.Chem.Subshape.BuilderUtils.` `AppendSkeletonPoints`(shapeGrid, termPts, winRad, stepDist, maxGridVal=3, maxDistC=15.0, distTol=1.5, symFactor=1.5, verbose=False)

`rdkit.Chem.Subshape.BuilderUtils.` `AssignMolFeatsToPoints`(pts, mol, featFactory, winRad)

`rdkit.Chem.Subshape.BuilderUtils.` `CalculateDirectionsAtPoint`(pt, shapeGrid, winRad)

`rdkit.Chem.Subshape.BuilderUtils.` `ClusterTerminalPts`(pts, winRad, scale)

`rdkit.Chem.Subshape.BuilderUtils.` `ComputeGridIndices`(shapeGrid, winRad)

`rdkit.Chem.Subshape.BuilderUtils.` `ComputeShapeGridCentroid`(pt, shapeGrid, winRad)

`rdkit.Chem.Subshape.BuilderUtils.` `ExpandTerminalPts`(shape, pts, winRad, maxGridVal=3.0, targetNumPts=5)

  find additional terminal points until a target number is reached

`rdkit.Chem.Subshape.BuilderUtils.` `FindFarthestGridPoint`(shape, loc, winRad, maxGridVal)

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

`rdkit.Chem.Subshape.BuilderUtils.` `FindGridPointBetweenPoints`(pt1, pt2, shapeGrid, winRad)

`rdkit.Chem.Subshape.BuilderUtils.` `FindTerminalPtsFromConformer`(conf, winRad, nbrCount)

`rdkit.Chem.Subshape.BuilderUtils.` `FindTerminalPtsFromShape`(shape, winRad, fraction, maxGridVal=3)

`rdkit.Chem.Subshape.BuilderUtils.` `GetMoreTerminalPoints`(shape, pts, winRad, maxGridVal, targetNumber=5)

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