rdkit.Chem.FeatMaps.FeatMaps module — The RDKit 2016.09.1 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=[], featsScoreVect=[], featsToFeatMapIdx=[])
  `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
  `FeatMapParams.` `featProfile` = 0
  `FeatMapParams.` `radius` = 2.5

    cutoff radius

  `FeatMapParams.` `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.