njzjz:remove-implicit-hydrogen - Branch - deepmodeling/reacnetgenerator

deepmodeling

reacnetgenerator

Instrumentation

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fix: use rdkit API to remove implicit hydrogens

#2278Merged

Comparing

njzjz:remove-implicit-hydrogen

(

19284b9

) with

master

(

f5a25e9

)

Untouched: 8

Benchmarks

Passed

test_benchmark_hmm[reacnetgen_param3]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param3]

+2%

46.2 ms45.4 ms

test_benchmark_hmm[reacnetgen_param1]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param1]

+1%

6.6 ms6.5 ms

test_benchmark_hmm[reacnetgen_param2]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param2]

+1%

6.6 ms6.5 ms

test_cli

tests/test_cli.py::test_cli

443.9 µs442.2 µs

test_benchmark_detect[reacnetgen_param2]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param2]

15.4 ms15.4 ms

test_benchmark_detect[reacnetgen_param1]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param1]

15.4 ms15.4 ms

test_benchmark_hmm[reacnetgen_param0]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_hmm[reacnetgen_param0]

45.5 ms45.5 ms

test_benchmark_detect[reacnetgen_param0]

tests/test_reacnetgen.py::TestReacNetGen::test_benchmark_detect[reacnetgen_param0]

6.3 ms6.3 ms

Commits

Click on a commit to change the comparison range

Base

master

f5a25e9

+13%

fix: use rdkit API to remove implicit hydrogens Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

12b835a

1 year ago

by njzjz

-0.03%

type ignore Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

3619f96

1 year ago

by njzjz

-12.47%

revert re Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

19284b9

1 year ago

by njzjz

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