rdkit.Chem.Pharm3D.Pharmacophore module

class rdkit.Chem.Pharm3D.Pharmacophore.ExplicitPharmacophore(feats=None, radii=None)

Bases: object

this is a pharmacophore with explicit point locations and radii

getFeature(i)

getFeatures()

getRadii()

getRadius(i)

initFromFile(inF)

initFromLines(lines)

initFromString(text)

setRadius(i, rad)

class rdkit.Chem.Pharm3D.Pharmacophore.Pharmacophore(feats, initMats=True)

Bases: object

getFeature(i)

getFeatures()

getLowerBound(i, j)

getLowerBound2D(i, j)

getUpperBound(i, j)

getUpperBound2D(i, j)

setLowerBound(i, j, val, checkBounds=False)

setLowerBound2D(i, j, val, checkBounds=False)

setUpperBound(i, j, val, checkBounds=False)

setUpperBound2D(i, j, val, checkBounds=False)