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Click to See Complete Forum and Search --> : [RESOLVED]HELP!!Read PDB files


huiling25
Jan 8th, 2007, 07:44 PM
PDBReader reader1 = new PDBReader(new FileReader("M5250.pdb"));
IChemFile content1=(IChemFile)reader1.read((IChemObject)new org.openscience.cdk.ChemFile());
IAtomContainer[] c1 = ChemFileManipulator.getAllAtomContainers(content1);
Fingerprinter fp1 = new Fingerprinter();
BitSet fingerprint1 = fp1.getFingerprint(c1[0]);
System.out.println(fingerprint1);
There is no problem in compiling. However, I got these statements when executing:
Did not recognize PDB atom type: MOL.C1
Did not recognize PDB atom type: MOL.C2
Did not recognize PDB atom type: MOL.O3
Did not recognize PDB atom type: MOL.N4
Did not recognize PDB atom type: MOL.C5
Did not recognize PDB atom type: MOL.C6
Did not recognize PDB atom type: MOL.C7
Did not recognize PDB atom type: MOL.C8
Did not recognize PDB atom type: MOL.N9
Did not recognize PDB atom type: MOL.H10
Did not recognize PDB atom type: MOL.C11
Did not recognize PDB atom type: MOL.C12
Did not recognize PDB atom type: MOL.C13
Did not recognize PDB atom type: MOL.C14
Did not recognize PDB atom type: MOL.C15
Did not recognize PDB atom type: MOL.C16
Did not recognize PDB atom type: MOL.O17
Did not recognize PDB atom type: MOL.C18
In addtion, the fingeprint is wrong when I printed it out. Is there another simpler way for readin pdb file?

CornedBee
Jan 9th, 2007, 05:05 AM
You have a dedicated library for reading them. Just how simple do you expect things to be?

Seems, however, like the file in question is somewhat currupted. Or a newer version than your library supports.