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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
20 lines
413 B
JSON
20 lines
413 B
JSON
[
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{
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"Core": "Cc1c([*:3])ccc([*:2])c1[*:1]",
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"R1": "[H][*:1]",
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"R2": "[H][*:2]",
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"R3": "CO[*:3]"
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},
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{
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"Core": "Cc1c([*:3])ccc([*:2])c1[*:1]",
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"R1": "CO[*:1]",
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"R2": "[H][*:2]",
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"R3": "[H][*:3]"
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},
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{
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"Core": "Cc1c([*:3])ccc([*:2])c1[*:1]",
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"R1": "[H][*:1]",
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"R2": "CO[*:2]",
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"R3": "[H][*:3]"
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}
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] |