I would like to perform a virtual screening using vROCS on a small molecule database which is in xml format. Is this possible? Or is there a way to convert an xml file to an oeb file?
India,
the short answer is you cannot easily convert XML into OEB. OEB is a proprietary format for us at OpenEye so OpenBabel or any other cannot convert into OEB. How did you get molecules in XML format?
we do provide access to the eMolecules database already converted into conformers ready for use with VROCS for licensees. Aternatively you can use OMEGA to convert molecules in 2D formats like SMILES into conformers in OEB or another format.
Please note that while OEB provides maximal performance for ROCS and VROCS multiconformer SD or mol2 files work too.
Paul.
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