Morse atom fingerprint #1773
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Morse atom fingerprint #1773
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greglandrum
requested changes
Apr 13, 2018
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This is a nice one. Thanks for doing it!
The bit that needs to be done before this can be merged is to add some testing code for it. This would consist of adding tests to Fingerprints/test1.cpp and Descriptors/Wrap/testMolDescriptors.py that make sure that calling the fingerprinting functions with includeRedundantEnvironments=true actually does what you expect.
fix line split
fix the redundantEnv
add python testcase Morse Atom Fingerprint
adding Morse Atom Fingerprint test
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Customize Morgan Fingerprint to generate Morgan-Hose code #951
Add C++ & Python code