User a11e9761d6
12-08-2008 17:13:46
I'm using JChem Base (v. 3.2.11), and I need a technical description of how Substructure search works. Is this available anywhere? I haven't been able to find it so far. Here is what I came up with based on my current understanding:
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Substructure searches in JChem Base are performed in two steps. In the first step, structures that could not contain the substructure of interest are filtered out based on structure fingerprints. In the second step the Ullmann subgraph isomorphism algorithm is applied to these structures to perform an atom-by-atom search, which produces the final result set.
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How accurate is this? Any more juicy technical details that could be provided would be great. Also, a description for the current JChem version would be fine, since we are planning to upgrade soon.
Thanks in advance,
Krishna
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Substructure searches in JChem Base are performed in two steps. In the first step, structures that could not contain the substructure of interest are filtered out based on structure fingerprints. In the second step the Ullmann subgraph isomorphism algorithm is applied to these structures to perform an atom-by-atom search, which produces the final result set.
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How accurate is this? Any more juicy technical details that could be provided would be great. Also, a description for the current JChem version would be fine, since we are planning to upgrade soon.
Thanks in advance,
Krishna