public static void SetCoreStructure(Molecule mol, bool PromptUser) { throw new NotImplementedException(); }
public static int ProcessTargetMolecule(Molecule mol) { throw new NotImplementedException(); }
/// <summary> /// Map current query against supplied target molecule /// </summary> /// <param name="targetMol"></param> /// <returns></returns> public static bool IsSSSMatch( Molecule targetMol) { throw new NotImplementedException(); }
/// <summary> /// Scan the atoms in a fragment to identify the rgroup that the fragment has been mapped to /// </summary> /// <param name="fragment"></param> /// <returns></returns> public static int GetFragmentRGroupAssignment( Molecule fragment) { throw new NotImplementedException(); }
/// <summary> /// GetMolWeight /// </summary> /// <param name="mol"></param> /// <returns></returns> public static double GetMolWeight( Molecule mol) { throw new NotImplementedException(); }
/// <summary> /// MoleculetoChimeString /// </summary> /// <param name="mol"></param> /// <returns></returns> public static string MoleculeToSmilesString(Molecule mol) { throw new NotImplementedException(); }
/// <summary> /// Prepare for FSS matching of supplied query molecule /// </summary> /// <param name="queryMol"></param> public static void SetFSSQueryMolecule( Molecule queryMol, string FullStructureSearchType = null) { throw new NotImplementedException(); }