Last modified: 17 January, 2008
Version: 0.7
LibraryMCS clusters a set of chemical structures on a structural basis. Structures that share a
common substructure are clustered together. The common substructure is identified by
the clustering program, and it is always the largest one among all substructures found in
the structure set. Such substructure is called the Maximum Common Substructure (MCS).
No predefined fragments are applied in finding the MCS.
The clustering technique applied in LibraryMCS is hierarchical, that is, clusters of input structures
are grouped into second level clusters, then these second level clusters are grouped again and so on,
until a termination condition is reached (e.g. there is only one cluster left). These higher level
clusters are also formed on a structural bases by recognizing the MCS of the constituting
clusters.
Numeric properties associated with the input structures are propageted through the clusters by
calculating the minimum, maximum and average values of the properties, respectively. Beside of these
a histogram per each property indicates how property values distribute in each cluster.
LibraryMCS is still under development, yet it is made available for trial and for early adaptors via
this page. For the sake of easy deployment Library MCS is available both as an applet and as a Java
Web Start application, thus there is no need to download and install the software. (Though
it is also possible by downloading JChem.)
Another important aim of this early product demonstration page is to allow future users shape the
software according to their needs. All feature requests and more general suggestions are warmly
welcome.
Start LibMCS with Java Web Start.
LibMCS is a standalone application program, part of the JKlustor package.
The Applet version is available for demonstration and testing purposes. The Applet version is full featured.
You may wish to watch this movie that demonstrates various functions and features of LibMCS.
JKlustor - latest with library MCS - Presentation given at the UGM 2007
What's new in JKlustor, LibMCS - Presentation given at the UGM 2006
Maximum Common Substructure - Presentation given at the UGM 2006