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.