Hi All,
Is there a way to generate conformations with a specified rmsd threshold
using OBConformerSearch (as in openeye Omega). Basically I want to maximize
my sampled conformational space within a specified number of generated
conformations (i.e. for a given Nconformers). Right now I am using:
OBForceField* pFF = OBForceField::FindForceField("MMFF94");
OBConformerSearch* OBconf = new OBConformerSearch;
OBRMSDConformerScore OBscore;
pFF->SteepestDescent(1000,1.0e-4);
OBconf->Setup(OBmol1,Nconformers,5,5,25);
OBscore.GetConvergence();
OBconf->SetScore(&OBscore);
OBconf->Search();
OBconf->GetConformers(OBmol1);
Is there a better way to do this.
Thanks.
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