File: README.md

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openchemlib 2021.2.0%2Bdfsg-1
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# Fractal dimension calculation
The fractal dimension program calculates the fractal dimension for molecules. The main class is
com.actelion.research.chem.properties.fractaldimension.FractalDimensionMoleculeMain.java

Input is a file with a list of SMILES strings. Output is a tab separated file with a header line. One line is produced
for each SMILES string in the result file.

## Java command line example to run the calculation on Linux
java -server -Xmx1g -classpath openChemLib.jar com.actelion.research.chem.properties.fractaldimension.FractalDimensionMoleculeMain -i /home/user/data/adamantane.smi -w /home/user/tmp 

The calculation of fractal dimensions is memory demanding. To calculate the five example example molecules the -Xmx parameter should be set to 3GB. Without strychnine 1GB of memory will be sufficient.