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