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fix: use rdkit API to remove implicit hydrogens(#2278)

Merged
Merging
njzjz:remove-implicit-hydrogen
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19284b9
) into
master
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f5a25e9
)
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Benchmarks

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test_benchmark_hmm[reacnetgen_param3]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param3]
+2%
46.2 ms
45.4 ms
test_benchmark_hmm[reacnetgen_param1]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param1]
+1%
6.6 ms
6.5 ms
test_benchmark_hmm[reacnetgen_param2]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param2]
+1%
6.6 ms
6.5 ms
test_cli
tests/test_cli.py::test_cli
0%
443.9 µs
442.2 µs
test_benchmark_detect[reacnetgen_param2]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param2]
0%
15.4 ms
15.4 ms
test_benchmark_detect[reacnetgen_param1]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param1]
0%
15.4 ms
15.4 ms
test_benchmark_hmm[reacnetgen_param0]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param0]
0%
45.5 ms
45.5 ms
test_benchmark_detect[reacnetgen_param0]
tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param0]
0%
6.3 ms
6.3 ms

Commits

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base
master
f5a25e9
+13%
fix: use rdkit API to remove implicit hydrogens Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
12b835a
6 days ago
by njzjz
0%
type ignore Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
3619f96
6 days ago
by njzjz
-12%
revert re Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
19284b9
6 days ago
by njzjz
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