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structure/chemcomp.md

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@@ -33,26 +33,12 @@ HOH is a group of type hetatm
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As you can see, although MSE is flaged as HETATM in the PDB file, BioJava still represents it correctly as an amino acid. They key is that the [definition file for MSE](http://www.rcsb.org/pdb/files/ligand/MSE.cif) flags it as "L-PEPTIDE LINKING", which is being used by BioJava.
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<table>
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<img src="img/143px-Selenomethionine-from-xtal-3D-balls.png?raw=true" alt="Selenomethionine is a naturally occurring amino acid containing selenium" />
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Selenomethionine is a naturally occurring amino acid containing selenium. It has the ID <a href="http://www.rcsb.org/pdb/files/ligand/MSE.cif">MSE</a> in the Chemical Component Dictionary. (image source: <a href="http://en.wikipedia.org/wiki/File:Selenomethionine-from-xtal-3D-balls.png">wikipedia</a>)
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Note: Selenomethionine is a naturally occurring amino acid containing selenium. It has the ID MSE in the Chemical Component Dictionary.
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### How to Access Chemical Component Definitions
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By default BioJava will retrieve the full chemical component definitions provided by the Protein Data Bank (see http://www.wwpdb.org/data/ccd). That way BioJava makes sure that the user gets a correct representation e.g. distinguish ligands from the polypeptide chain, correctly resolve chemically modified residues, etc.
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By default BioJava will retrieve the full chemical component definitions provided by the PDB. That way BioJava makes sure that the user gets a correct representation e.g. distinguish ligands from the polypeptide chain, correctly resolve chemically modified residues, etc.
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The behaviour is configurable by setting a property in the `ChemCompGroupFactory` singleton:
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@@ -64,7 +50,7 @@ The behaviour is configurable by setting a property in the `ChemCompGroupFactory
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```java
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ChemCompGroupFactory.setChemCompProvider(new AllChemCompProvider());
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```
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3. Fetch missing **Chemical Component Definitions** on the fly (small download and parsing delays every time a new chemical compound is found). Default behaviour since 4.2.0.
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3. Fetch missing **Chemical Component Definitions** on the fly (small download and parsing delays every time a new chemical compound is found). Default behaviour since 4.2.0. Note that the chemical component files are cached in the local file system for subsequent uses.
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```java
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ChemCompGroupFactory.setChemCompProvider(new DownloadChemCompProvider());
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```

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