Re: CCL:Enumeration / SMILES handling software

["Joerg K. Wegner" <wegnerj<<at>>informatik.uni-tuebingen.de>]

 Hi Mark,
 i know only three 'usable' free appraoches:
1. CACTVS from W.D.Ihlenfeld (tcl, no source code for a low price),
 but
 maybe the best free tool out there.
 http://www2.ccc.uni-erlangen.de/software/cactvs/
 2. CDK: SMILES with 2D generation
 http://sourceforge.net/projects/cdk/
 3. JOELib: SMILES and interface to CDK (2D) and Ghemical (3D, simple all
 atom force field)
 joelib.sf.net
 Interesting commercial approaches are:
 - 2D: a new tool of Rarey et al.
 http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci049958u
- 3D: OMEGA with OEChem as chemistry kernel (formerly called OELib)
 http://www.eyesopen.com/
 So they have a good and advanced chemistry and computer science design
 (C++, object oriented, source code available, if you pay for their
 work).
 - 2D: http://www.chemaxon.com/marvin/ (good programming interface)
- 3D: MOE for energy minimization (MMFF94 all-atom pair force field)
 in
 batch mode
 http://www.chemcomp.com/
 Kind regards, Joerg
 --
 Dipl. Chem. Joerg K. Wegner
 Center of Bioinformatics Tuebingen (ZBIT)
 Department of Computer Architecture
 Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
 Phone: (+49/0) 7071 29 78970
 Fax: (+49/0) 7071 29 5091
 E-Mail: mailto:wegnerj<<at>>informatik.uni-tuebingen.de
 WWW:    http://www-ra.informatik.uni-tuebingen.de
 --
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