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).

Diels Alder reaction with imaginary transition state (ITS) — *Figure:* Diels-Alder reaction with ITS (center)

Downloads

CAM source code distribution for local compilation (for dependencies see 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: Most submodules in Gecode can be disabled when used with CAM only. I used the following configure call during the Gecode 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

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