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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
30 lines
1.0 KiB
Plaintext
30 lines
1.0 KiB
Plaintext
benzene
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RDKit 3D
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12 12 0 0 0 0 0 0 0 0999 V2000
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1.2930 0.5342 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1839 1.3868 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1091 0.8526 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2930 -0.5342 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1839 -1.3868 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1091 -0.8526 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2934 0.9475 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3262 2.4598 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9672 1.5122 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2934 -0.9475 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3262 -2.4598 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9672 -1.5122 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 2 0
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6 1 1 0
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1 7 1 0
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2 8 1 0
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3 9 1 0
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4 10 1 0
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5 11 1 0
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6 12 1 0
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M END
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