The changes
- Fixed bond order assignment when using the SilentCOB 1e936d0
- Double bond orders are not properly assigned when using the SilentCOB fb37eab
- Added testing of the number of double bonds found (fixes #3514176) a6597e3
- But the test data should be added too 059da00
- Added the missing cdk-test.jar (patch by Jonty Lawson) df12e2e
- Updated PubchemFingerprinter to not use static variables. Allows it to be used in multithreaded scenarios 9bd6b45
- Removed to unused imports, one of which causes trouble with free Java systems 7c5d18b
- Added a unit test to check for multithreaded usage in PubchemFingerprint. Tests for bug 3510588 57a9c3f
- Ensure that the totalBounds object returned is non-null c23740b
- (renderbasic). Made AverageBondLengthCalculator public 1702f3e
- (renderbasic). Pass the RendererModel to contained renderers. c59f344
7 Egon Willighagen 2 Arvid Berg 2 Rajarshi Guha
The reviewers
4 Egon Willighagen 3 Nina Jeliazkova 1 Arvid Berg
Ever since this release (1.4.9) I get an error when using the deducebondsystem tool
ReplyDeleteDeduceBondSystemTool dbst = new DeduceBondSystemTool();
iAtomContainer = dbst.fixAromaticBondOrders((IMolecule) iAtomContainer);
results in:
Exception in thread "main" java.lang.NullPointerException
at org.openscience.cdk.smiles.DeduceBondSystemTool.removeExtraRings(DeduceBondSystemTool.java:792)
at org.openscience.cdk.smiles.DeduceBondSystemTool.combineRetMols(DeduceBondSystemTool.java:972)
at org.openscience.cdk.smiles.DeduceBondSystemTool.fixAromaticBondOrders(DeduceBondSystemTool.java:246)
So, a regression? I noted that exception too, but was not sure if that was new... if so, can you file a bug report please? E.g. just copy/pasting the above?
Deletebug report filed
DeleteThanx!
Delete