Helly everbody,
i want to calculate the similarity with:
java -jar momsim.jar --sdfile Compound_000000001_000025000.sdf.sdf --qfile
query.sdf
The query.sdf is the Strucutre form PubChem with the Compound ID = 1 and saved
as 3D-SDF.
If i try this command i get the following error:
java.lang.NullPointerException
at org.openscience.cdk.io.MDLReader.readMolecule(MDLReader.java:327)
at org.openscience.cdk.io.MDLReader.readChemFile(MDLReader.java:201)
at org.openscience.cdk.io.MDLReader.read(MDLReader.java:150)
at net.guha.apps.sim3d.MomentSimilarity.main(MomentSimilarity.java:158)
org.openscience.cdk.exception.CDKException: Error while parsing line 3: null ->
null
at org.openscience.cdk.io.MDLReader.readMolecule(MDLReader.java:501)
at org.openscience.cdk.io.MDLReader.readChemFile(MDLReader.java:201)
at org.openscience.cdk.io.MDLReader.read(MDLReader.java:150)
at net.guha.apps.sim3d.MomentSimilarity.main(MomentSimilarity.java:158)
Caused by: java.lang.NullPointerException
at org.openscience.cdk.io.MDLReader.readMolecule(MDLReader.java:327)
... 3 more
Exception in thread "main" java.lang.NullPointerException
at net.guha.apps.sim3d.MomentSimilarity.main(MomentSimilarity.java:162)
Where is my fault?
With best,
Jochen Schreiber
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