Hi all,
This is similar to a question/issue posted on
https://github.com/openbabel/openbabel/issues/2274 which was left unanswered.
I basically am conducting a conformer searching and then want to use the MM
force field energy to rank the conformers, filter them out and take the best x
(say 10).
What i have done thus far is :
#generate a number of conformers
obabel A_conformer.sdf -O confs.sdf --confab --conf 100000
#Numerous ways to get output energy based on MM fields
1.
obenergy -ff MMFF94s confs.sdf
2.
obabel confs.sdf -otxt --energy --append "Energy"
But none of this really saves the energy to (say be brought into avogadro to be
ranked)
I tried to use
obabel Am_confs.sdf -osmi --filter "Energy < XXXX"
to see if that will filter but I dont think it recognises Energy
Im kind of struck on exactly how I can conduct the filtering process above and
would appreciate if someone could guide me on where I'm making mistakes. I'm
clearly misusing some of the functions and hope someone could help me out here.
Appreciate any help on this matter.
Best regards,
Ingso
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