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

[Noel O'B. <bao...@gm...>]

You should compile with Eigen. See the docs (
http://open-babel.readthedocs.org/en/latest/Installation/install.html#requirements
).

- Noel


On 7 May 2014 11:04, Douglas Houston <dho...@st...> wrote:

> itiwks-> /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel -L
> ops
> 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)
>
> I see no mention of conformers right enough ...
>
> However obabel -H output includes the line:
>
> --writeconformers Output multiple conformers separately
>
>
>
>
>
>
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