Macs in Chemistry

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FMCS 1.0 - Find Maximum Common Substructure

Andrew Dalke has just released fmcs-1.0. It finds a maximum common substructure of two or more structures. Some of the features are:

  • handles 1,000s of structures
  • several different atom and bond comparison schemes
  • modifiers to require ring bonds only match ring bonds, or that incomplete rings are not allowed in the MCS
  • user-defined atom class typing through isotope labels (SMILES) or through an SD tag field
  • uses an exact solution to find a maximum common substructure
  • eports the current best solution if the timeout is reached

The software is distributed under the 2-clause BSD license and available for no charge from https://bitbucket.org/dalke/fmcs/downloads/fmcs-1.0.tar.gz

You must have the Python bindings to RDKit in order to run fmcs.

Usage details are in the README, shown also in the project page at:  https://bitbucket.org/dalke/fmcs/