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fb2c546948
* fix for calculation of prinicipal moments of inertia * fix a typo update expected values * PMI and NPR tests working * cleanup some of the other descriptors and tests * Test against Moments.py descriptors * add new tests from Brian * remove some warnings
60 lines
2.2 KiB
Plaintext
60 lines
2.2 KiB
Plaintext
adamantane
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RDKit 3D
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26 28 0 0 0 0 0 0 0 0999 V2000
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M END
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