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CDK-R / cdkr

Integrating R and the CDK
https://cdk-r.github.io/cdkr/
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Unit test failure for MCS #20

Closed sneumann closed 10 years ago

sneumann commented 10 years ago 
  1 Test Suite : 
  rcdk rcdk Unit Tests - 27 test functions, 0 errors, 1 failure
  FAILURE in test.get.smiles2: Error in checkEquals("N([CH2])CC", get.smiles(mcs)) : 1 string mismatch
checkEquals("N([CH2])CC", get.smiles(mcs))

In the new code, the mcs is returned as "[CH2]NCC", which looks identical to "N([CH2])CC". Patch for test coming. Yours, Steffen Steffen