The 3D molecular alignment package that can be used to align two or more 3D molecules onto each other.
Interface Summary Interface Description AlignmentMoleculeFactory.ProgressBarInterface MCSAlignmentAlign molecules using the the maximum common substructure (MCS) of the given molecules.
MCSAlignmentResultResult class for MCS alignment calculation. PairwiseComparisonThis interface designed for comparing two molecules in 3D by various overlay methodologies.
Class Summary Class Description Alignment3D Alignment aligns two or more 3D molecules onto each other. AlignmentMolecule AlignmentMoleculeFactoryCreates an
Moleculebased on the settings.
AlignOnPairedAtomsOverlays two molecules using the user defined atom pairs
AlignRigidEasyAligns pairs of molecules by translating and rotating one of them and leave the one called the reference molecule intact. AtropIsomerDetectorMolecular mechanics based atropisomer detection. DihedralRotatorRotates a dihedral in a 3D molecule MCSAlignment.FactoryFactory class for ConformationAlignment. MinMaxDistanceCalculates the minimum or maximum intermolecular Cartesian distance between atoms by rotating flexible bonds. MMPAlignment3D Molecular alignment that uses the maximum common substructure to align a pair of structures. MMPAlignmentPropertiesInput property settings for MMPAlignment. MMPAlignmentResultResults of the MMPAlignment process. PairwiseAlignmentAlign pairs of molecules (query and the target) using the shape
PairwiseSimilarity3DAlign pairs of molecules (query and the target) using the atom/atom matcher
Pharmacophore3D3D Pharmacophore representation for 3D alignments. RotatableBondDetector
Enum Summary Enum Description AlignmentAccuracyModeSettings for the representation of a molecular shape. AlignmentProperties AlignmentProperties.ColoringScheme AlignmentProperties.ColorNotSpecifiedCase AlignmentProperties.DegreeOfFreedomType AlignmentProperties.FlexibilityModeConformational flexibility treatment during the alignment for a pair of a molecule. AlignmentProperties.NodeType AlignmentProperties.OrientationType AtropIsomerDetector.Accuracy