rdkit.Chem.FeatMaps.FeatMaps module — The RDKit 2025.09.6 documentation

# rdkit.Chem.FeatMaps.FeatMaps module

class rdkit.Chem.FeatMaps.FeatMaps.FeatDirScoreMode

  Bases: `object`

  DotFullRange = 1

    Use the dot product and allow negative contributions when directions are anti-parallel. e.g. score = dot(f1Dir,f2Dir)

  DotPosRange = 2

    Use the dot product and scale contributions to lie between zero and one. e.g. score = ( dot(f1Dir,f2Dir) + 1 ) / 2

  Ignore = 0

    ignore feature directions

class rdkit.Chem.FeatMaps.FeatMaps.FeatMap(params=None, feats=None, weights=None)

  Bases: `object`

  AddFeatPoint(featPt)
  AddFeature(feat, weight=None)
  DropFeature(i)
  GetFeatFeatScore(feat1, feat2, typeMatch=True)

    feat1 is one of our feats feat2 is any Feature

  GetFeature(i)
  GetFeatures()
  GetNumFeatures()
  ScoreFeats(featsToScore, mapScoreVect=None, featsScoreVect=None, featsToFeatMapIdx=None)
  dirScoreMode = 0
  params = {}
  scoreMode = 0

class rdkit.Chem.FeatMaps.FeatMaps.FeatMapParams

  Bases: `object`

  one of these should be instantiated for each feature type in the feature map

  class FeatProfile

    Bases: `object`

    scoring profile of the feature

    Box = 2
    Gaussian = 0
    Triangle = 1
  featProfile = 0
  radius = 2.5

    cutoff radius

  width = 1.0

    width parameter (e.g. the gaussian sigma)

class rdkit.Chem.FeatMaps.FeatMaps.FeatMapScoreMode

  Bases: `object`

  All = 0

    score each feature in the probe against every matching feature in the FeatMap.

  Best = 2

    score each feature in the probe against the matching feature in the FeatMap that leads to the highest score

  Closest = 1

    score each feature in the probe against the closest matching feature in the FeatMap.