Feature/mmffcharges #142
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Feature/mmffcharges #142
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… by MMFF's model. Ideally we would seperate out the aromaticity to a optional preprocessing step but at the moment the aromaticity needs to be assigned after the initial symbolic types.
… in the validation suite and labelled as *new* in the parameter files but do not appear in the papers.
…functionality of the ForceFieldConfigurator/MMFF94BasedParameterSetReader.
…or and rebase using SMILES (required due to InChI standardisations).
johnmay
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Rebased as it didn't have the travis debug turned off. |
| import org.junit.Before; | ||
| import org.junit.Ignore; | ||
| import org.junit.Test; |
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Parent tests are run for the descriptors right? The before sets the class of descriptor. I tried to adapt these tests but since MMFF varies with tautomers it was impossible to match up the expected outputs. All have been migrated though to MmffTest.
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Maybe could be @BeforeClass
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[Parent tests] Ah, good point! Sorry, did not think of that yesterday.
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I will later test for (unexpected) regressions. But generally looks great! |
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Applied and pushed. |
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http://efficientbits.blogspot.co.uk/2015/08/mmff-partial-charges-improvements-in-cdk.html