CAM

CAM - Constraint-based Atom-Atom Mapping

CAM is a constraint programming-based approach to compute atom-atom maps for chemical reactions based on the identification of chemically feasible imaginary transition states (ITS).

Figure: Diels-Alder reaction with ITS (center)

Downloads

Source Code

• CAM source code distribution for local compilation (see dependencies below):
  • cam-1.0.0.tar.gz (2013-06-24)
  • cam-1.1.0.tar.gz (2014-05-12)

Dependencies

• Boost Graph Library (BGL) - version >= 1.50.0
• Graph Grammar Library (GGL) - version >= 4.0.0
• Gecode Constraint Programming Library - version >= 4.2.0

Note on Gecode

Most submodules in Gecode can be disabled when used with CAM. The following configure call can be used during installation:

./configure --disable-examples --disable-flatzinc --disable-driver --disable-thread \
 --disable-gist --disable-qt --disable-mpfr --disable-float-vars \
 --enable-static --disable-shared

Main Publications

1. Martin Mann, Feras Nahar, Norah Schnorr, Rolf Backofen, Peter F. Stadler, and Christoph Flamm Atom mapping with constraint programming BMC Algorithms for Molecular Biology, 9 no. 23, 2014. (In Thematic Series on Constraints and Bioinformatics)