Package com.actelion.research.chem.descriptor.pharmacophoretree
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Class Summary Class Description DescriptorHandlerPTree FeatureCalculator calculates features for all atoms in a molecule: H-bond acceptors/donors, negatively/positively ionizable, aromatic, lipophilicGraph HungarianAlgorithm IonizableGroupDetector2D PharmacophoreNode A PharmacophoreNode represents a node in a PharmacophoreTree.PharmacophoreTree A PharmacophoreTree closely follows the concepts of FeatureTrees as described by Rarey and Dixon (DOI:10.1023/a:1008068904628).PharmacophoreTree.BiGramInt container of an undirected edgePharmacophoreTreeGenerator Generates a PharmacophoreTree from a StereoMolecule.TreeMatcher Finds the optimal matching of nodes between two PharmacophoreTrees employing a dynamic programing scheme termed as "match-search" algorithm in the original publication (DOI:10.1023/a:1008068904628).TreeMatcher.FeatureMatch TODO: don't add null-matches!TreeMatcher.TreeMatching TreeUtils