Class StructureAssembler
- java.lang.Object
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- com.actelion.research.chem.io.pdb.parser.StructureAssembler
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public class StructureAssembler extends java.lang.Object
- Author:
- JW December 2019 The StructureAssembler class takes a list of AtomRecords and constructs the 3D-Molecules. Protein atoms are grouped together, HETATM records are grouped according to their connectivity into non-bonded fragments, HETATM molecules that are connected to the protein are merged with it.
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Field Summary
Fields Modifier and Type Field Description static java.lang.String
LIGAND_GROUP
static java.lang.String
PROTEIN_GROUP
static java.lang.String
SOLVENT_GROUP
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Constructor Summary
Constructors Constructor Description StructureAssembler(java.util.List<int[]> bondList, java.util.List<AtomRecord> atomRecords, java.util.List<AtomRecord> hetAtomRecords)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.util.Map<java.lang.String,java.util.List<Molecule3D>>
assemble()
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Field Detail
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PROTEIN_GROUP
public static final java.lang.String PROTEIN_GROUP
- See Also:
- Constant Field Values
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SOLVENT_GROUP
public static final java.lang.String SOLVENT_GROUP
- See Also:
- Constant Field Values
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LIGAND_GROUP
public static final java.lang.String LIGAND_GROUP
- See Also:
- Constant Field Values
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Constructor Detail
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StructureAssembler
public StructureAssembler(java.util.List<int[]> bondList, java.util.List<AtomRecord> atomRecords, java.util.List<AtomRecord> hetAtomRecords)
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Method Detail
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assemble
public java.util.Map<java.lang.String,java.util.List<Molecule3D>> assemble()
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