mirror of
https://github.com/rdkit/rdkit.git
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b9e8ab4a53
* 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
123 lines
2.4 KiB
Plaintext
123 lines
2.4 KiB
Plaintext
XX_0000000001_001_001_001
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RDKit 3D
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5 4 0 0 0 0 0 0 0 0999 V2000
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-0.0372 1.5779 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0107 0.0264 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6771 -0.4966 -1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7202 -1.9805 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4448 -2.4914 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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4 5 1 0
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M CHG 1 3 1
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M END
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> <SMILES_USERINPUT>
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CCNCC
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> <STATUS>
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OK
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> <COMMENT>
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correct SMILES 3D structure successfully generated (#structures: 1; Protonation Abundance: 99.95%; Tautomerisation Abundance: 100%)
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> <npr2>
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0.94636673
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> <npr1>
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0.11207375
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> <pmi2>
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251.33347
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> <pmi1>
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29.764236
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> <pmi3>
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265.57724
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> <pmi>
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273.33746
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> <pmiY>
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167.30069
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> <pmiZ>
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75.545876
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> <pmiX>
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30.490913
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$$$$
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XX_0000000002_001_001_001
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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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0.1906 1.4156 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0330 -0.1087 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7670 -0.7169 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1979 -0.6480 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8054 0.6364 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8673 0.1208 -2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3100 -1.1675 -2.8908 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.8358 -1.7942 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5059 -0.3843 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7966 0.2344 -1.5223 F 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6904 -1.7245 -0.4953 F 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3503 0.0713 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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2 9 1 0
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3 4 1 0
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4 8 1 0
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4 5 1 0
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5 6 1 0
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6 7 1 0
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7 8 1 0
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9 10 1 0
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9 11 1 0
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9 12 1 0
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M CHG 1 7 1
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M END
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> <SMILES_USERINPUT>
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C1CNCC1OC(C(F)(F)F)C
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> <STATUS>
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OK
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> <COMMENT>
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correct SMILES 3D structure successfully generated (#structures: 4; Protonation Abundance: 99.88%; Tautomerisation Abundance: 100%)
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> <npr2>
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0.91831785
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> <npr1>
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0.22067128
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> <pmi2>
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1084.2975
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> <pmi1>
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260.55609
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> <pmi3>
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1180.7432
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> <pmi>
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1262.7983
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> <pmiY>
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167.13344
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> <pmiZ>
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209.69215
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> <pmiX>
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885.97278
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$$$$ |