public static void MolToPDBFile(ROMol mol, string filename, int confId = -1, PDBFlavors flavor = 0)
{
RDKFuncs.MolToPDBFile(mol, filename, confId, (uint)flavor);
}
public static RWMol MolFromPDBFile(string molFileName, bool sanitize = true,
bool removeHs = true, PDBFlavors flavor = 0, bool proximityBonding = true)
{
return(RWMol.MolFromPDBBlock(molFileName, sanitize, removeHs, (uint)flavor, proximityBonding));
}
public static string MolToPDBBlock(ROMol mol, int confId = -1, PDBFlavors flavor = 0)
{
return(RDKFuncs.MolToPDBBlock(mol, confId, (uint)flavor));
}
public static PDBWriter PDBWriter(string fileName, PDBFlavors flavor)
{
return(new PDBWriter(fileName, (uint)flavor));
}
