See: Description
| Interface | Description |
|---|---|
| AlignmentMoleculeFactory.ProgressBarInterface | |
| PairwiseComparison |
This interface designed for comparing two molecules in 3D by various overlay
methodologies.
|
| Class | Description |
|---|---|
| Alignment |
3D Alignment aligns two or more 3D molecules onto each other.
|
| AlignmentMolecule | |
| AlignmentMoleculeFactory |
Creates an
AlignmentMolecule form a
Molecule based on the settings. |
| AlignOnPairedAtoms |
Overlays two molecules using the user defined atom pairs
Example: |
| AlignRigidEasy |
Aligns pairs of molecules by translating and rotating one of them and leave
the one called the reference molecule intact.
|
| AtropIsomerDetector |
If the full rotation around a rotatable bond is blocked a steric proximity
usually two isomers occurs.
|
| DihedralRotator |
Rotates a dihedral in a 3D molecule
|
| MinMaxDistance |
Calculates the minimum or maximum intermolecular Cartesian distance between
atoms by rotating flexible bonds.
|
| MMPAlignment |
3D Molecular alignment that uses the maximum common substructure to align a pair of
structures.
|
| MMPAlignmentProperties |
Input property settings for MMPAlignment.
|
| MMPAlignmentResult |
Results of the MMPAlignment process.
|
| PairwiseAlignment |
Align pairs of molecules (query and the target) using the shape
Alignment |
| PairwiseSimilarity3D |
Align pairs of molecules (query and the target) using the atom/atom matcher
Similarity3D |
| Pharmacophore3D |
3D Pharmacophore representation for 3D alignments.
|
| RotatableBondDetector |
| Enum | Description |
|---|---|
| AlignmentAccuracyMode |
Settings for the representation of a molecular shape.
|
| AlignmentProperties | |
| AlignmentProperties.ColoringScheme | |
| AlignmentProperties.ColorNotSpecifiedCase | |
| AlignmentProperties.DegreeOfFreedomType | |
| AlignmentProperties.FlexibilityMode |
Conformational flexibility treatment during the alignment for a pair of a molecule.
|
| AlignmentProperties.NodeType | |
| AlignmentProperties.OrientationType | |
| AtropIsomerDetector.Accuracy |