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Now really fixing biojava.bio.structure.* links
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structure/alignment.md

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@@ -14,7 +14,7 @@ For more info see the Wikipedia article on [protein structure alignment](http://
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BioJava comes with a number of algorithms for aligning structures. The following
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five options are displayed by default in the graphical user interface (GUI),
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although others can be accessed programmatically using the methods in
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[StructureAlignmentFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/StructureAlignmentFactory.html).
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[StructureAlignmentFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/StructureAlignmentFactory.html).
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1. Combinatorial Extension (CE)
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2. Combinatorial Extension with Circular Permutation (CE-CP)
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to break large proteins up into domains prior to aligning them (by manually
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inputing a subrange, using the [SCOP or CATH databases](externaldb.md), or by
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decomposing the protein automatically using the [Protein Domain
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Parser](http://www.biojava.org/docs/api/org/biojava/bio/structure/domain/LocalProteinDomainParser.html)
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Parser](http://www.biojava.org/docs/api/org/biojava/nbio/structure/domain/LocalProteinDomainParser.html)
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algorithm).
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BioJava class: [org.biojava.bio.structure.align.ce.CeMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeMain.html)
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BioJava class: [org.biojava.bio.structure.align.ce.CeMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeMain.html)
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### Combinatorial Extension with Circular Permutation (CE-CP)
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CE-CP was developed by Spencer E. Bliven, Philip E. Bourne, and Andreas Prlić.
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BioJava class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeCPMain.html)
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BioJava class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeCPMain.html)
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### FATCAT - rigid
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rigid-body superposition and only considers alignments with matching sequence
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order.
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatRigid](www.biojava.org/docs/api/org/biojava/bio/structure/align/fatcat/FatCatRigid.html)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatRigid](www.biojava.org/docs/api/org/biojava/nbio/structure/align/fatcat/FatCatRigid.html)
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### FATCAT - flexible
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![(Left) Rigid and (Right) flexible alignments of
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calmodulin](img/1cfd_1cll_fatcat.png)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatFlexible](www.biojava.org/docs/api/org/biojava/bio/structure/align/fatcat/FatCatFlexible.html)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatFlexible](www.biojava.org/docs/api/org/biojava/nbio/structure/align/fatcat/FatCatFlexible.html)
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### Smith-Waterman
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small number of badly aligned residues. However, this method is faster than
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the structure-based methods.
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BioJava Class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeCPMain.html)
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BioJava Class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeCPMain.html)
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### Other methods
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The following methods are not presented in the user interface by default:
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* [BioJavaStructureAlignment](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/BioJavaStructureAlignment.html)
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* [BioJavaStructureAlignment](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/BioJavaStructureAlignment.html)
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A structure-based alignment method able of returning multiple alternate
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alignments. It was written by Andreas Prlić and based on the PSC++ algorithm
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provided by Peter Lackner.
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* [CeSideChainMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeSideChainMain.html)
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* [CeSideChainMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeSideChainMain.html)
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A variant of CE using CB-CB distances, which sometimes improves alignments in
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proteins with parallel sheets and helices.
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* [OptimalCECPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/OptimalCECPMain.html)
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* [OptimalCECPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/OptimalCECPMain.html)
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An alternate (much slower) algorithm for finding circular permutations.
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Additional methods can be added by implementing the
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[StructureAlignment](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/StructureAlignment.html)
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[StructureAlignment](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/StructureAlignment.html)
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interface.
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## PDB-wide database searches

structure/bioassembly.md

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The biological assembly (also sometimes referred to as the biological unit) is the macromolecular assembly that has either been shown to be or is believed to be the functional form of the molecule For example, the functional form of hemoglobin has four chains.
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The [StructureIO](http://www.biojava.org/docs/api/org/biojava3/structure/StructureIO.html) and [AtomCache](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html) classes in Biojava provide access methods to work with either asymmetric unit or biological assembly.
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The [StructureIO](http://www.biojava.org/docs/api/org/biojava3/structure/StructureIO.html) and [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) classes in Biojava provide access methods to work with either asymmetric unit or biological assembly.
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Let's load both representations of hemoglobin PDB ID [1HHO](http://www.rcsb.org/pdb/explore.do?structureId=1hho) and visualize it:
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B) There is also a pre-computed file available that contains an assembled version of a structure. This file can be parsed directly, without having to perform rotation operations on coordinates.
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BioJava contains utility classes to re-create biological assemblies for both PDB and mmCIF, as well as to parse the pre-computed file. The [BioUnitDataProvider](http://www.biojava.org/docs/api/org/biojava/bio/structure/quaternary/io/BioUnitDataProvider.html) interface defines what is required to re-build an assembly. The [BioUnitDataProviderFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/quaternary/io/BioUnitDataProviderFactory.html) allows to specify which of the BioUnitDataProviders is getting used.
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BioJava contains utility classes to re-create biological assemblies for both PDB and mmCIF, as well as to parse the pre-computed file. The [BioUnitDataProvider](http://www.biojava.org/docs/api/org/biojava/nbio/structure/quaternary/io/BioUnitDataProvider.html) interface defines what is required to re-build an assembly. The [BioUnitDataProviderFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/quaternary/io/BioUnitDataProviderFactory.html) allows to specify which of the BioUnitDataProviders is getting used.
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Take a look at the method getBiologicalAssembly() in [StructureIO](http://www.biojava.org/docs/api/org/biojava3/structure/StructureIO.html) to see how the BioUnitDataProviders are used by the *BiologicalAssemblyBuilder*.
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structure/caching.md

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BioJava can automatically download and install most of the data files that it needs. Those downloads
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will happen only once. Future requests for the data file will re-use the local copy.
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The main class that provides this functionality is the [AtomCache](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html).
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The main class that provides this functionality is the [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html).
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It is hidden inside the StructureIO class, that we already encountered earlier.
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## File Parsing Parameters
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The AtomCache also provides access to configuring various options that are available during the
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parsing of files. The [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/FileParsingParameters.html)
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parsing of files. The [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/FileParsingParameters.html)
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class is the main place to influence the level of detail and as a consequence the speed with which files can be loaded.
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This example turns on the use of chemical components when loading a structure. (See also the [next chapter](chemcomp.md))
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```
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There are quite a number of external database IDs that are supported here. See the
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<a href="http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html#getStructure(java.lang.String)">AtomCache documentation</a> for more details on the supported options.
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<a href="http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html#getStructure(java.lang.String)">AtomCache documentation</a> for more details on the supported options.
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structure/chemcomp.md

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1. fetch missing Chemical Component definitions on the fly (small download and parsing delays every time a new chemical compound is found), or
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2. Load all definitions at startup (slow startup, but then no further delays later on, requires more memory)
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You can enable the first behaviour by doing using the [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/FileParsingParameters.html) class:
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You can enable the first behaviour by doing using the [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/FileParsingParameters.html) class:
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```java
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AtomCache cache = new AtomCache();
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Structure structure = StructureIO.getStructure(...);
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```
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If you want to enable the second behaviour (slow loading of all chem comps at startup, but no further small delays later on) you can use the same code but change the behaviour by switching the [ChemCompProvider](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/ChemCompProvider.html) implementation in the [ChemCompGroupFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/ChemCompGroupFactory.html)
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If you want to enable the second behaviour (slow loading of all chem comps at startup, but no further small delays later on) you can use the same code but change the behaviour by switching the [ChemCompProvider](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/ChemCompProvider.html) implementation in the [ChemCompGroupFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/ChemCompGroupFactory.html)
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```java
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ChemCompGroupFactory.setChemCompProvider(new AllChemCompProvider());

structure/externaldb.md

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The structure for a known SCOP domain can be fetched via its 7-letter domain ID (eg 'd2bq6a1') via ```StructureIO.getStructure()```, as described in [Local PDB Installations](caching.md#Caching of other SCOP, CATH).
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The SCOP classification can be accessed through the [```ScopDatabase```](http://www.biojava.org/docs/api/org/biojava/bio/structure/scop/ScopDatabase.html) class.
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The SCOP classification can be accessed through the [```ScopDatabase```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopDatabase.html) class.
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You can get lots of useful information from the [```ScopDomain```](http://www.biojava.org/docs/api/org/biojava/bio/structure/scop/ScopDomain.html) object.
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You can get lots of useful information from the [```ScopDomain```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopDomain.html) object.
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ScopDomain domain = domains.get(0);
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String scopID = domain.getScopId(); // d4hhba_
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### Viewing the SCOP hierarchy
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The full hierarchy is available as a tree of [```ScopNode```](http://www.biojava.org/docs/api/org/biojava/bio/structure/scop/ScopNode.html)s, which can be easily traversed using their ```getParentSunid()``` and ```getChildren()``` methods.
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The full hierarchy is available as a tree of [```ScopNode```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopNode.html)s, which can be easily traversed using their ```getParentSunid()``` and ```getChildren()``` methods.
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```java
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ScopNode node = scop.getScopNode(sunId);

structure/firststeps.md

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BioJava automatically downloads the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copies it into a temporary location. Then the PDB file parser loads the data into a [Structure](http://www.biojava.org/docs/api/org/biojava/bio/structure/Structure.html) object, that provides access to the content in the file. (If you call this a second time, BioJava will automatically re-use the local file.)
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BioJava automatically downloads the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copies it into a temporary location. Then the PDB file parser loads the data into a [Structure](http://www.biojava.org/docs/api/org/biojava/nbio/structure/Structure.html) object, that provides access to the content in the file. (If you call this a second time, BioJava will automatically re-use the local file.)
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<table>
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<tr>
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## A Quick 3D View
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If you have the *biojava-structure-gui* module installed, you can quickly visualise a [Structure](http://www.biojava.org/docs/api/org/biojava/bio/structure/Structure.html) via this:
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If you have the *biojava-structure-gui* module installed, you can quickly visualise a [Structure](http://www.biojava.org/docs/api/org/biojava/nbio/structure/Structure.html) via this:
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```java
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public static void main(String[] args){
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<img src="img/4hhb_jmol.png"/>
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The <a href="http://www.biojava.org/docs/api/org/biojava/bio/structure/align/gui/jmol/StructureAlignmentJmol.html">StructureAlignmentJmol</a> class provides a wrapper for the <a href="http://jmol.sourceforge.net/">Jmol</a> viewer and provides a bridge to BioJava, so Structure objects can be sent to Jmol for visualisation.
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The <a href="http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/gui/jmol/StructureAlignmentJmol.html">StructureAlignmentJmol</a> class provides a wrapper for the <a href="http://jmol.sourceforge.net/">Jmol</a> viewer and provides a bridge to BioJava, so Structure objects can be sent to Jmol for visualisation.
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structure/mmcif.md

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## From PDB to mmCIF
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By default BioJava is using the PDB file format for parsing data. In order to switch it to use mmCIF, we can take control over the underlying [AtomCache](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html) which manages your PDB ([and btw. also SCOP, CATH](externaldb.md)) installations.
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By default BioJava is using the PDB file format for parsing data. In order to switch it to use mmCIF, we can take control over the underlying [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) which manages your PDB ([and btw. also SCOP, CATH](externaldb.md)) installations.
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Structure cifStructure = consumer.getStructure();
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The parser operates similar to a XML parser by triggering "events". The [SimpleMMcifConsumer](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/SimpleMMcifConsumer.html) listens to new categories being read from the file and then builds up the BioJava data model.
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The parser operates similar to a XML parser by triggering "events". The [SimpleMMcifConsumer](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/SimpleMMcifConsumer.html) listens to new categories being read from the file and then builds up the BioJava data model.
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To re-use the parser for your own datamodel, just implement the [MMcifConsumer](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/MMcifConsumer.html) interface and add it to the [SimpleMMcifParser](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/SimpleMMcifParser.html).
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To re-use the parser for your own datamodel, just implement the [MMcifConsumer](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/MMcifConsumer.html) interface and add it to the [SimpleMMcifParser](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/SimpleMMcifParser.html).
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```java
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parser.addMMcifConsumer(myOwnConsumerImplementation);
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structure/seqres.md

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## Accessing Seqres and Atom groups
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By default BioJava loads both the Seqres and Atom groups into the [Chain](http://www.biojava.org/docs/api/org/biojava/bio/structure/Chain.html)
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By default BioJava loads both the Seqres and Atom groups into the [Chain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/Chain.html)
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<pre>
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The mapping between PDB and UniProt changes over time, due to the dynamic nature of biological data. The [PDBe](http://www.pdbe.org) has a project that provides up-to-date mappings between the two databases, the [SIFTs](http://www.ebi.ac.uk/pdbe/docs/sifts/) project.
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BioJava contains a parser for the SIFTs XML files. The [SiftsMappingProvider](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/sifts/SiftsMappingProvider.html) also acts similar to the AtomCache class, that we [discussed earlier](caching.md) and can automatically download and locally install SIFTs files.
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BioJava contains a parser for the SIFTs XML files. The [SiftsMappingProvider](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/sifts/SiftsMappingProvider.html) also acts similar to the AtomCache class, that we [discussed earlier](caching.md) and can automatically download and locally install SIFTs files.
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Here, how to request the mapping for one particular PDB ID.
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