mirror of
https://github.com/rdkit/rdkit.git
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52c83c45f0
* start to add some human-readable regression-test like examples for RGD * small examples from JMedChem * add helper viewer * make that generate actual JSON * use JSON of full output for tests move JSON generation to RGroupUtils.h * switch to using JSON from files * add test notebook * add jupyter testing to the code * add nbval to linux test env * add notebook tests to mac and windows too * add toJSON for columns too
96 lines
3.2 KiB
Plaintext
96 lines
3.2 KiB
Plaintext
core
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RDKit 2D
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8 8 0 0 0 0 999 V2000
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1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8250 -1.4289 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 2 0 0 0 0
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3 4 1 0 0 0 0
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4 5 2 0 0 0 0
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5 6 1 0 0 0 0
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6 7 2 0 0 0 0
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7 2 1 0 0 0 0
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3 8 1 0 0 0 0
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M RGP 1 8 3
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M END
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$$$$
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m1
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RDKit 2D
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9 9 0 0 0 0 0 0 0 0999 V2000
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3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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3 4 1 0
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4 5 1 0
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3 6 1 0
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6 7 2 0
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7 8 1 0
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8 9 2 0
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9 2 1 0
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M END
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$$$$
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m2
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RDKit 2D
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9 9 0 0 0 0 0 0 0 0999 V2000
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3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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3 4 1 0
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4 5 2 0
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5 6 1 0
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6 7 2 0
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7 8 1 0
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8 9 1 0
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7 2 1 0
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M END
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$$$$
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m3
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RDKit 2D
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9 9 0 0 0 0 0 0 0 0999 V2000
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3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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3 4 1 0
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4 5 2 0
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5 6 1 0
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6 7 1 0
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7 8 1 0
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6 9 2 0
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9 2 1 0
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M END
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$$$$
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