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improvements to sucos and adding sucos_max
1 parent d90125b commit 56d7e0e

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+10641
-75
lines changed

9 files changed

+10641
-75
lines changed

data/sucos/hits.sdf

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NUDT7A-x0129
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OpenBabel06051719483D
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M CHG 1 17 -1
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M END
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$$$$
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M END
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$$$$
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M END
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$$$$
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M END
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$$$$
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NUDT7A-x0389
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OpenBabel06051719513D
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$$$$

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