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Patch/beamconvspeedup #311

Merged
merged 3 commits into from Apr 30, 2017
Merged

Patch/beamconvspeedup #311

merged 3 commits into from Apr 30, 2017

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johnmay
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@johnmay johnmay commented Apr 30, 2017

Squeeze some more speed out of the SMILES reader at the Beam->CDK handoff. This might be a bit of a no-op as testing the AtomRef patching (on going) I lose about a second in the SMILES Parser, so the solution is to squeeze an extra second out of the current implementation... thus balance is restored.

Current

/data/chembl_22.smi 11.063s
/data/chembl_22.smi 10.401s
/data/chembl_22.smi 10.385s
/data/chembl_22.smi 10.385s
/data/chembl_22.smi 10.387s

Patch

/data/chembl_22.smi 10.021s
/data/chembl_22.smi 9.403s
/data/chembl_22.smi 9.391s
/data/chembl_22.smi 9.371s
/data/chembl_22.smi 9.357s

Times will go back to ~10.5 seconds if I get the AtomRef integrated nicely.

…ry need not be done if there is no stereochemistry.
…er, aromatic flags, and whether to check bond stereo all at the same time.
@egonw egonw merged commit 3d566b8 into master Apr 30, 2017
@johnmay johnmay deleted the patch/beamconvspeedup branch June 17, 2017 10:14
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2 participants