[ghemical-users] Conformer Generation in ghemical

Andrew D. Fant fant at pobox.com
Wed Nov 1 15:57:54 EST 2006

I have two related questions about ghemical and it's conformational search tools.

1) After the conformers are generated in a random or systemic search, is any
sort of analysis applied to eliminate ones that are duplicates of other
conformers?  Failing this, is it possible to generate a simulated annealing
process in the molecular dynamics code?

2) Is there a way to generate an output file of the first n conformers in sdf or
mol format, or as a set of files in some other format?


Andrew Fant    | And when the night is cloudy    | This space to let
Molecular Geek | There is still a light          |----------------------
fant at pobox.com | That shines on me               | Disclaimer:  I don't
Boston, MA     | Shine until tomorrow, Let it be | even speak for myself

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