#445 Problems with the PartialTChargeMMFF94Descriptor

[Egon Willighagen]

As reported by Nightly:

Testcase: testPartialTotalChargeDescriptor_Methylamine(org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest): FAILED
expected:<-0.99> but was:<-1.145>
junit.framework.AssertionFailedError: expected:<-0.99> but was:<-1.145>
at org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest.testPartialTotalChargeDescriptor_Methylamine(PartialTChargeMMFF94DescriptorTest.java:110)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:39)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:25)

Testcase: testPartialTotalChargeDescriptor_Benzene(org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest): FAILED
expected:<0.15> but was:<-0.10400000000000001>
junit.framework.AssertionFailedError: expected:<0.15> but was:<-0.10400000000000001>
at org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest.testPartialTotalChargeDescriptor_Benzene(PartialTChargeMMFF94DescriptorTest.java:218)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:39)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:25)

Testcase: testPartialTotalChargeDescriptor_Water(org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest): Caused an ERROR
Problems with assignMMFF94PartialCharges due to java.lang.Exception: Could not final configure atom due to problems with force field
org.openscience.cdk.exception.CDKException: Problems with assignMMFF94PartialCharges due to java.lang.Exception: Could not final configure atom due to problems with force field
at org.openscience.cdk.qsar.descriptors.atomic.PartialTChargeMMFF94Descriptor.calculate(PartialTChargeMMFF94Descriptor.java:120)
at org.openscience.cdk.test.qsar.descriptors.atomic.PartialTChargeMMFF94DescriptorTest.testPartialTotalChargeDescriptor_Water(PartialTChargeMMFF94DescriptorTest.java:235)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:39)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:25)
Caused by: java.lang.Exception: Could not final configure atom due to problems with force field
at org.openscience.cdk.modeling.builder3d.ForceFieldConfigurator.assignAtomTyps(ForceFieldConfigurator.java:288)
at org.openscience.cdk.charges.MMFF94PartialCharges.assignMMFF94PartialCharges(MMFF94PartialCharges.java:74)
at org.openscience.cdk.qsar.descriptors.atomic.PartialTChargeMMFF94Descriptor.calculate(PartialTChargeMMFF94Descriptor.java:116)
... 18 more