public class GeometricTetrahedralEncoderFactory extends Object implements StereoEncoderFactory
StereoEncoders for centres with specified by 2D and 3D coordinates. The required preconditions are the central atom must have 3/4 neighboring atoms, Sp3 hybridization and no query bonds (e.g. wiggly). If there is at least one up/down bond and all required atoms have coordinates a new 2D encoder is created. If the there are no stereo bonds (up/down) and all required atoms have 3D coordinates then a new 3D encoder is created.
|Constructor and Description|
|Modifier and Type||Method and Description|
Create a stereo encoder for all potential 2D and 3D tetrahedral elements.
public StereoEncoder create(IAtomContainer container, int graph)
container- an atom container
graph- adjacency list representation of the container
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