Remove smart matching for rigid fragment #2049
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Out of curiosity, can you post the Platinum evaluation metrics? |
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I added an evaluation of execution time. This pull request: cf. current master: I expected this pull request would shorten the execution time, because only canonical order is used instead of searching SMARTS pattern, but actually it almost doubled. I'm looking for the reason... |
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In the current implementation, when a rigid fragment is included in other fragments, it caused strange bonds. This pull request avoids this problem. The performance improved slightly judging by the Platinum dataset evaluation.