|
_getAllTriangles(pts,
orderedTraversal=False) |
source code
|
|
|
GetShapeShapeDistance(s1,
s2,
distMetric)
returns the distance between two shapes according to the provided metric |
source code
|
|
|
ClusterAlignments(mol,
alignments,
builder,
neighborTol=0.1,
distMetric=SubshapeDistanceMetric.PROTRUDE,
tempConfId=1001)
clusters a set of alignments and returns the cluster centroid |
source code
|
|
|
TransformMol(mol,
tform,
confId=-1,
newConfId=100)
Applies the transformation to a molecule and sets it up with a single conformer |
source code
|
|