libMCS v0.7 launched. Larger sets, faster and more chemical features

news · 10 years ago

ChemAxon's Maximum Common Substructure (MCS) clustering tool (LibMCS) automatically selects the largest and most frequently occurring scaffolds found in an arbitrary structure set. Structures are clustered around these scaffolds in a hierarchical manner.

Major improvements in the 0.7 release:

  • API made available (JChem 5.0.1)
  • Larger sets (100,000+) can now be handled
  • Faster operation
  • More chemical features are considered during clustering (keeping rings intact, match atom and bond type, formal charges etc)
  • Improved R-group decomposition and R-table visualization
  • Improved export options to allow user to reproduce/restore clusters in 3rd party/custom visualization, profiling or other applications