Sha256: 581b3bfeb0ecec3d56af7b36545705f63b16557d0344e6bad4f2c4a4bbfebdce
Contents?: true
Size: 1.99 KB
Versions: 16
Compression:
Stored size: 1.99 KB
Contents
import java.util.*;
import java.io.*;
import joelib2.feature.Feature;
import joelib2.feature.FeatureHelper;
import joelib2.feature.FeatureFactory;
import joelib2.feature.FeatureResult;
import joelib2.io.BasicIOType;
import joelib2.io.BasicIOTypeHolder;
import joelib2.io.BasicReader;
import joelib2.io.MoleculeFileHelper;
import joelib2.io.MoleculeFileIO;
import joelib2.io.MoleculeIOException;
import joelib2.molecule.BasicConformerMolecule;
class JoelibDescriptors {
public static void main(String[] args) {
String[] features = null;
features = new String[args.length-1];
System.arraycopy(args,1,features,0,args.length-1);
FeatureFactory factory = FeatureFactory.instance();
MoleculeFileIO loader = null;
String line = new String();
String sdf = new String();
try {
// parse 3d sdf from file and calculate descriptors
InputStream is = new FileInputStream(args[0]);
PrintWriter yaml = new PrintWriter(new FileWriter(args[0]+"joelib.yaml"));
BasicIOType inType = BasicIOTypeHolder.instance().getIOType("SDF");
loader = MoleculeFileHelper.getMolReader(is, inType);
BasicConformerMolecule mol = new BasicConformerMolecule(inType, inType);
while (true) {
try {
Boolean success = loader.read(mol);
if (!success) { break; } // last molecule
for (int i =0; i < features.length; i++) {
String name = "joelib2.feature.types." + features[i];
Feature feature = factory.getFeature(name);
FeatureResult result = feature.calculate(mol);
if (i == 0) { yaml.print("- "); }
else { yaml.print(" "); }
yaml.print( "Joelib."+features[i]+": " );
yaml.println( result.toString() );
}
}
catch (Exception e) {
System.err.println(e.toString());
e.printStackTrace();
}
}
yaml.close();
}
catch (Exception e) {
System.err.println(e.toString());
e.printStackTrace();
}
}
}
Version data entries
16 entries across 16 versions & 1 rubygems