Re: [Open Babel] Generating a diverse set of conformers

[Douglas H. <dho...@st...>]

So I've recompiled obabel with eigen, but the output of obabel -L ops has not
changed:

0xout    <file.xxx> Additional file output
addfilename    Append input filename to title
AddInIndex    Append input index to title
AddPolarH    Adds hydrogen to polar atoms only
canonical    Canonicalize the atom order
energy    ForceField Energy Evaluation (not displayed in GUI)
fillUC     Fill the unit cell (strict or keepconnect)
gen2D    Generate 2D coordinates
gen3D    Generate 3D coordinates
largest    # <descr> Output # mols with largest values
minimize    ForceField Energy Minimization (not displayed in GUI)
partialcharge    <method> Calculate partial charges by specified method
readconformer    Adjacent conformers combined into a single molecule
s    Isomorphism filter(-s, -v options replacement)(not displayed in GUI)
smallest    # <descr> Output # mols with smallest values of descriptor(not
displayed in GUI)
sort    <desc> Sort by descriptor(~desc for reverse)
unique    [param] remove duplicates by descriptor;default inchi
v    Isomorphism filter(-s, -v options replacement)(not displayed in GUI)

obabel still writes only 1 conformer (with no error messages) no matter the
options I use.




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