[ghemical-devel] Molecule Comparison

Donald Ephraim Curtis donald-curtis at uiowa.edu
Tue Apr 11 17:07:57 EDT 2006

Dear Ghemical-Devel,

Looking ahead, the GAMESS group at UIowa/AmesLab is looking at 
implementing some GAMESS specific functionality (which of course will be 
implemented as optional) but the operation includes creating a new 
structure to hold this information, along with requiring the code to 
find molecules that are the same.  For example, selecting one molecule 
and finding all similar molecules (finding all water molecules).  I was 
just wondering what facilities are already included in the ghemical code 
that would help do this, or any algorithms that would help.  One idea 
was to convert the molecules using openbabel to the SMILE format and 
then doing a string comparison.  Any suggestions would be helpful.


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