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@@ -12,22 +12,23 @@ The mmCIF file format has been around for some time (see [Westbrook 2000][] and | |||
| 12 | 12 | ||
| 13 | 13 | ## The Basics | |
| 14 | 14 | ||
| 15 | - BioJava provides you with both a mmCIF parser and a data model that reads PDB and mmCIF files into a biological and chemically meaningful data model (BioJava supports the [Chemical Components Dictionary](mmcif.md)). If you don't want to use that data model, you can still use BioJava's file parsers, and more on that later, let's start first with the most basic way of loading a protein structure. | ||
| 15 | + BioJava uses the [CIFTools-java](https://github.com/rcsb/ciftools-java) library to parse mmCIF. BioJava then has its own data model that reads PDB and mmCIF files | ||
| 16 | + into a biological and chemically meaningful data model (BioJava supports the [Chemical Components Dictionary](mmcif.md)). | ||
| 17 | + If you don't want to use that data model, you can still use the CIFTools-java parser, please refer to its documentation. | ||
| 18 | + Let's start first with the most basic way of loading a protein structure. | ||
| 16 | 19 | ||
| 17 | 20 | ||
| 18 | 21 | ## First Steps | |
| 19 | 22 | ||
| 20 | - The simplest way to load a PDB file is by using the [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) class. | ||
| 23 | + The simplest way to load a PDBx/mmCIF file is by using the [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) class. | ||
| 21 | 24 | ||
| 22 | 25 | ```java | |
| 23 | 26 | Structure structure = StructureIO.getStructure("4HHB"); | |
| 24 | 27 | // and let's print out how many atoms are in this structure | |
| 25 | 28 | System.out.println(StructureTools.getNrAtoms(structure)); | |
| 26 | 29 | ``` | |
| 27 | 30 | ||
| 28 | - | ||
| 29 | - | ||
| 30 | - BioJava automatically downloaded the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copied it into a temporary location. This demonstrates two things: | ||
| 31 | + BioJava automatically downloaded the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copied it into a temporary location. This demonstrates two things: | ||
| 31 | 32 | ||
| 32 | 33 | + BioJava can automatically download and install files locally | |
| 33 | 34 | + BioJava by default writes those files into a temporary location (The system temp directory "java.io.tempdir"). | |
@@ -38,9 +39,11 @@ If you already have a local PDB installation, you can configure where BioJava sh | |||
| 38 | 39 | -DPDB_DIR=/wherever/you/want/ | |
| 39 | 40 | </pre> | |
| 40 | 41 | ||
| 41 | - ## From PDB to mmCIF | ||
| 42 | + ## Switching AtomCache to use different file types | ||
| 42 | 43 | ||
| 43 | - 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. | ||
| 44 | + By default BioJava is using the BCIF file format for parsing data. In order to switch it to use mmCIF, we can take control over | ||
| 45 | + the underlying [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) which | ||
| 46 | + manages your PDB ([and btw. also SCOP, CATH](externaldb.md)) installations. | ||
| 44 | 47 | ||
| 45 | 48 | ```java | |
| 46 | 49 | AtomCache cache = new AtomCache(); | |
@@ -59,7 +62,7 @@ By default BioJava is using the PDB file format for parsing data. In order to sw | |||
| 59 | 62 | System.out.println(structure.getChains().size()); | |
| 60 | 63 | ``` | |
| 61 | 64 | ||
| 62 | - As you can see, the AtomCache will again download the missing mmCIF file for 4HHB in the background. | ||
| 65 | + See other supported file types in the `StructureFileType` enum. | ||
| 63 | 66 | ||
| 64 | 67 | ## URL based parsing of files | |
| 65 | 68 | ||
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