Hi,? ? Now I know how to use CDK to generate AtomSignature of a molecule. The
question is:? ??If I have a certain signature (may be an atom signautre of a
moelcule or its subgraph), is there any class or method that can quickly judge
whether a mocule has the signature (i.e. the the signature is a substructure of
the molecule), by which I can count the number of molecules who have the
signature.? ? For example. When I found C(C(CC)C) is a interesting signature, I
wanted to know how many molecules in my database have the signature.? ? Some
papers show that atomsignautre is a good way to represent substructure because
it is fast to calculate and match. But it seems that there is little tutorials
or documents about it. ?? ??? ? Thank you.
Hongbin Yang 杨弘宾
Research: Toxicophore and Chemoinformatics
Pharmaceutical Science, School of Pharmacy
East China University of Science and Techonolgy?
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