Package com.actelion.research.chem
Class MolfileCreator
- java.lang.Object
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- com.actelion.research.chem.MolfileCreator
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public class MolfileCreator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MolfileCreator(ExtendedMolecule mol)
This creates a new molfile version 2 from the given molecule.MolfileCreator(ExtendedMolecule mol, boolean allowScaling)
This creates a new molfile version 2 from the given molecule.MolfileCreator(ExtendedMolecule mol, boolean allowScaling, double scalingFactor, java.lang.StringBuilder builder)
This creates a new molfile version 2 from the given molecule.MolfileCreator(ExtendedMolecule mol, boolean allowScaling, java.lang.StringBuilder builder)
This creates a new molfile version 2 from the given molecule.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String
getMolfile()
If a pre-filled StringBuilder was passed to the constructor, then this returns the original content with the appended molfile.void
writeMolfile(java.io.Writer theWriter)
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Constructor Detail
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MolfileCreator
public MolfileCreator(ExtendedMolecule mol)
This creates a new molfile version 2 from the given molecule. If the average bond length is smaller than 1.0 or larger than 3.0, then all coordinates are scaled to achieve an average bond length of 1.5.- Parameters:
mol
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MolfileCreator
public MolfileCreator(ExtendedMolecule mol, boolean allowScaling)
This creates a new molfile version 2 from the given molecule. If allowScaling==true and the average bond length is smaller than 1.0 or larger than 3.0, then all coordinates are scaled to achieve an average bond length of 1.5.- Parameters:
mol
-allowScaling
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MolfileCreator
public MolfileCreator(ExtendedMolecule mol, boolean allowScaling, java.lang.StringBuilder builder)
This creates a new molfile version 2 from the given molecule. If allowScaling==true and the average bond length is smaller than 1.0 or larger than 3.0, then all coordinates are scaled to achieve an average bond length of 1.5. If a StringBuilder is given, then the molfile will be appended to that.- Parameters:
mol
-allowScaling
-builder
- null or StringBuilder to append to
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MolfileCreator
public MolfileCreator(ExtendedMolecule mol, boolean allowScaling, double scalingFactor, java.lang.StringBuilder builder)
This creates a new molfile version 2 from the given molecule. If allowScaling==true and the average bond length is smaller than 1.0 or larger than 3.0, then all coordinates are scaled to achieve an average bond length of 1.5. If scalingFactor is given, then the molecule is scaled accordingly independent of the average bond length. If a StringBuilder is given, then the molfile will be appended to that.- Parameters:
mol
-allowScaling
- if false, then no scaling is performedscalingFactor
- if not 0.0 then the molecule is scaled by this factorbuilder
- null or StringBuilder to append to
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Method Detail
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getMolfile
public java.lang.String getMolfile()
If a pre-filled StringBuilder was passed to the constructor, then this returns the original content with the appended molfile.- Returns:
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writeMolfile
public void writeMolfile(java.io.Writer theWriter) throws java.io.IOException
- Throws:
java.io.IOException
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