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Enable exact molecule comparison in molfilevalidator.py #165

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coleslaw481 opened this issue Oct 5, 2017 · 2 comments
Closed

Enable exact molecule comparison in molfilevalidator.py #165

coleslaw481 opened this issue Oct 5, 2017 · 2 comments
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1.9.2

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@coleslaw481
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https://docs.eyesopen.com/toolkits/python/oechemtk/OEChemFunctions.html#OEChem::OEExactGraphMatch
@coleslaw481 coleslaw481 self-assigned this Oct 5, 2017
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Modify D3RMolecule to support get/set for canonical smiles string and the openeye factories should generate this smiles string.

Finally the comparison code should compare the smiles string and report any differences.

To get smiles string from openeeye this command should work: oechem.OECreateCanSmiString

coleslaw481 added a commit that referenced this issue Oct 5, 2017
@coleslaw481
adding changes that break molfilevalidator.py but get us close to fix…
384c265 
… for issue #165
coleslaw481 added a commit that referenced this issue Oct 6, 2017
@coleslaw481
added logic to compare canonical smile strings, but this fails with h…
6293e39 
…ydrogens so added --skipsmilecompare option. Fix for issue #165
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Fixed with commit

@coleslaw481 coleslaw481 added this to the 1.9.2 milestone Oct 6, 2017
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