Have you tried SetConformer(int n)? This switches the coordinates of the
molecule between the available conformers.
On 20 December 2017 at 12:35, Vinothkumar Mohanakrishnan <kmvin...@gmail.com
> wrote:
> Dear OpenBabelers
>
> I am using OpenBabel in my Java application.I would like to generate set
> of conformers for my molecule using Openbabel and write the generated
> conformers to an output file (SDF format).
>
> I am able to generate the conformers using GetConformers method in
> OBConformerSearch class, Since, the return type of the method is void, I am
> not able to get hold of the generated conformers and write them to the
> output file. It would be great if I can have a list of generated conformers
> which I can later write them in an SDF file?
>
> Below is the java code, by the way with this code, writes only one
> generated conformer to the output file.
>
> System.loadLibrary("openbabel_java");
>
> OBMol mol = new OBMol();
>
> OBConformerSearch conformer = new OBConformerSearch();
>
> OBConversion conv = new OBConversion();
>
> conv.ReadFile(mol,"input.mol");
>
> conv.SetOutFormat("sdf");
>
> conformer.Setup(mol,5);
>
> conformer.GetConformers(mol);
>
> conv.WriteFile(mol, "conformers.sdf");
>
>
> I have seen a similar post
>
> (
> http://forums.openbabel.org/Generating-a-diverse-set-of-
> conformers-td4656011.html
> )
> in python but there seems to be no answer.
> Any suggestion in the right direction is highly appreciated. Thank you.
>
> --
> Regards
> Vinothkumar Mohanakrishnan
>
>
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