- Feb 09, 2023
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Xavier Robin authored
The code would previously only consider the last chain mapping in consideration. As a result we find better scores in tests.
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- Feb 06, 2023
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Xavier Robin authored
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Xavier Robin authored
Raise a ValueError upon initialization.
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- Feb 01, 2023
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Xavier Robin authored
Fixes the SDF reader and documents the convention.
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- Jan 30, 2023
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Xavier Robin authored
Reason is, it's unclear if they are useful anywhere else
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Xavier Robin authored
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Xavier Robin authored
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- Jan 27, 2023
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Xavier Robin authored
Qualified name value is not useful. Plus they are redundant with the details.
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Xavier Robin authored
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- Jan 26, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Jan 24, 2023
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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- Jan 23, 2023
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Xavier Robin authored
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Xavier Robin authored
Loading networkX module is hopefully enough
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
This fixes substructure matches
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Xavier Robin authored
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Xavier Robin authored
Fixed elsewhere by b6270ff1
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Studer Gabriel authored
Nonsense results in that context means that the model does not cover the desired substructure in target.
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 22, 2023
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Studer Gabriel authored
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- Jan 20, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Jan 19, 2023
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Xavier Robin authored
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Xavier Robin authored
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