OpenEye

OpenEye is scientific software company specialized in providing top notch software in the areas of molecular modeling and cheminformatics. All the OpenEye products were generously given to us by OpenEye for free. The License is valid until 2009-05-21, and the license file is located in, /opt/nasapps/stow/openeye/license

Availability: tork.ncifcrf.gov, Small Blade Center

1. babel molecule file format conversion
2. brood bioisostere fragment identification
3. eon electrostatic similarity searching
4. filter screening for drug-like properties
5. fred exhaustive multiconformer docking
6. java unified toolkits distribution, Python/Java API
7. lexichem chemical naming
8. ogham depictions
9. omega multiconformer generation
10. python unified toolkits distribution, Python/Java API
11. quacpac quality atomic charges, proton assignment and tautomers
12. rocs global shape comparison
13. smack substructure query conversion tools
14. szybki protein/ligand analysis and optimization w/ MMFF, Zap
15. toolkits unified toolkits distribution, C++ API
16. vida a visualization program for large datasets
17. vivant visualization plugin for MS PowerPoint
18. zap Poisson-Boltzmann electrostatics

    To use any OpenEye products, do the following:

    setenv OE_DIR /opt/nasapps/stow/openeye
    setenv OE_LICENSE $OE_DIR/license/oe_license.txt
    set path = ($path $OE_DIR/bin)
    

    OpenEye's Babel is an application which handles molecular format interconvertion. Please note that OpenEye Babel is different from OpenBabel. For example to run OpenEye's Bebal do the following.

    babel -in $OEHOME/examples/babel/ravitest.sdf -out ravitest.mol2