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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