A measure for similarity

Hi,





could somebody please tell me what kind of measure does Marvin use in order to test whether two CGraph objects are similar or not? e.g. in the method

Code:

isSimilarTo(CGraph g)

in the class CGraph.





Thanks a lot,


lt

1. they have the same number of nodes and edges


2. for each node ai in the first graph, there is a corresponding node aj in the second the graph, with the same graph invariant, ai.haveEqualProperties(aj) && ai.haveSimilarEdges(aj)

Hi,





you can also calculate the similarity/dissimilarity of two structures using standard metrics (e.g. Tanimoto, Euclidean) and a whole bunch of molecular descriptors (e.g. 2D chemical and pharmacophore fingerprint, BCUT etc). To learn more about these alternatives you may wish to visit the link below.





Detailed user documentation of ChemAXon's virtual screening tool-set:





http://www.jchem.com/doc/user/ScreenMD.html





User forum dedicated to virtual screening related discussions:





http://www.chemaxon.hu/forum/forum9.html





Regards,


Miklos