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Thread: [RESOLVED]HELP!!Read PDB files

  1. #1

    Thread Starter
    Junior Member
    Join Date
    Dec 2006
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    Resolved [RESOLVED]HELP!!Read PDB files

    Code:
    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?
    Last edited by huiling25; Jan 14th, 2007 at 08:44 PM.

  2. #2
    Kitten CornedBee's Avatar
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    Re: HELP!!Read PDB files

    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.
    All the buzzt
    CornedBee

    "Writing specifications is like writing a novel. Writing code is like writing poetry."
    - Anonymous, published by Raymond Chen

    Don't PM me with your problems, I scan most of the forums daily. If you do PM me, I will not answer your question.

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