diff --git a/tools/ipapy2/__pycache__/utils.cpython-313.pyc b/tools/ipapy2/__pycache__/utils.cpython-313.pyc new file mode 100644 index 00000000..edabc682 Binary files /dev/null and b/tools/ipapy2/__pycache__/utils.cpython-313.pyc differ diff --git a/tools/ipapy2/ipapy2_MS1_annotation.py b/tools/ipapy2/ipapy2_MS1_annotation.py index 6b278d04..e6ee29b1 100644 --- a/tools/ipapy2/ipapy2_MS1_annotation.py +++ b/tools/ipapy2/ipapy2_MS1_annotation.py @@ -1,4 +1,6 @@ import argparse + + from ipaPy2 import ipa from utils import LoadDataAction, StoreOutputAction, flattern_annotations diff --git a/tools/ipapy2/ipapy2_MS1_annotation.xml b/tools/ipapy2/ipapy2_MS1_annotation.xml index f20e4c1a..ba54349f 100644 --- a/tools/ipapy2/ipapy2_MS1_annotation.xml +++ b/tools/ipapy2/ipapy2_MS1_annotation.xml @@ -53,7 +53,7 @@ - + diff --git a/tools/ipapy2/ipapy2_MS2_annotation.py b/tools/ipapy2/ipapy2_MS2_annotation.py index 4939fc4e..f41dad16 100644 --- a/tools/ipapy2/ipapy2_MS2_annotation.py +++ b/tools/ipapy2/ipapy2_MS2_annotation.py @@ -1,6 +1,8 @@ import argparse + + from ipaPy2 import ipa -from utils import LoadDataAction, StoreOutputAction, flattern_annotations +from utils import flattern_annotations, LoadDataAction, StoreOutputAction def main( diff --git a/tools/ipapy2/ipapy2_clustering.py b/tools/ipapy2/ipapy2_clustering.py index b3ab3a4a..4cd6a35e 100644 --- a/tools/ipapy2/ipapy2_clustering.py +++ b/tools/ipapy2/ipapy2_clustering.py @@ -1,13 +1,14 @@ import argparse + + from ipaPy2 import ipa from utils import LoadDataAction, StoreOutputAction def main(input_dataset, Cthr, RTwin, Intmode, output_dataset): - unclustered_df = input_dataset write_func, file_path = output_dataset clustered_df = ipa.clusterFeatures( - unclustered_df, Cthr=Cthr, RTwin=RTwin, Intmode=Intmode + input_dataset, Cthr=Cthr, RTwin=RTwin, Intmode=Intmode ) write_func(clustered_df, file_path) diff --git a/tools/ipapy2/ipapy2_compute_all_adducts.py b/tools/ipapy2/ipapy2_compute_all_adducts.py index f83ff71a..4a317155 100644 --- a/tools/ipapy2/ipapy2_compute_all_adducts.py +++ b/tools/ipapy2/ipapy2_compute_all_adducts.py @@ -1,4 +1,6 @@ import argparse + + from ipaPy2 import ipa from utils import LoadDataAction, StoreOutputAction @@ -6,10 +8,14 @@ def main( input_dataset_adducts, input_dataset_database, ionisation, output_dataset, ncores ): - adducts_df = input_dataset_adducts - database_df = input_dataset_database write_func, file_path = output_dataset - adducts_df = ipa.compute_all_adducts(adducts_df, database_df, ionisation, ncores) + adducts_df = ipa.compute_all_adducts( + input_dataset_adducts, + input_dataset_database, + ionisation, + ncores + ) + write_func(adducts_df, file_path) diff --git a/tools/ipapy2/ipapy2_compute_bio.py b/tools/ipapy2/ipapy2_compute_bio.py index bd8b5976..3d168594 100644 --- a/tools/ipapy2/ipapy2_compute_bio.py +++ b/tools/ipapy2/ipapy2_compute_bio.py @@ -1,4 +1,6 @@ import argparse + + from ipaPy2 import ipa from utils import LoadDataAction, StoreOutputAction, group_by_peak_id diff --git a/tools/ipapy2/ipapy2_gibbs_sampler.py b/tools/ipapy2/ipapy2_gibbs_sampler.py index 47725efe..466a20ad 100644 --- a/tools/ipapy2/ipapy2_gibbs_sampler.py +++ b/tools/ipapy2/ipapy2_gibbs_sampler.py @@ -1,11 +1,13 @@ import argparse + + from ipaPy2 import ipa from utils import ( + flattern_annotations, + group_by_peak_id, LoadDataAction, - StoreOutputAction, LoadTextAction, - group_by_peak_id, - flattern_annotations, + StoreOutputAction, ) diff --git a/tools/ipapy2/ipapy2_gibbs_sampler_add.py b/tools/ipapy2/ipapy2_gibbs_sampler_add.py index 0578fce5..e1e94e7b 100644 --- a/tools/ipapy2/ipapy2_gibbs_sampler_add.py +++ b/tools/ipapy2/ipapy2_gibbs_sampler_add.py @@ -1,11 +1,13 @@ import argparse + + from ipaPy2 import ipa from utils import ( + flattern_annotations, + group_by_peak_id, LoadDataAction, - StoreOutputAction, LoadTextAction, - group_by_peak_id, - flattern_annotations, + StoreOutputAction, ) diff --git a/tools/ipapy2/ipapy2_map_isotope_patterns.py b/tools/ipapy2/ipapy2_map_isotope_patterns.py index 3ecd219d..85f23221 100644 --- a/tools/ipapy2/ipapy2_map_isotope_patterns.py +++ b/tools/ipapy2/ipapy2_map_isotope_patterns.py @@ -1,4 +1,6 @@ import argparse + + from ipaPy2 import ipa from utils import LoadDataAction, StoreOutputAction diff --git a/tools/ipapy2/ipapy2_map_isotope_patterns.xml b/tools/ipapy2/ipapy2_map_isotope_patterns.xml index 2cb09328..5852d23e 100644 --- a/tools/ipapy2/ipapy2_map_isotope_patterns.xml +++ b/tools/ipapy2/ipapy2_map_isotope_patterns.xml @@ -26,7 +26,7 @@ Difference between isotopes of charge 1. - + mininum intensity ratio expressed (Default value 1%). diff --git a/tools/ipapy2/macros.xml b/tools/ipapy2/macros.xml index 63cac97a..31d8fc3c 100644 --- a/tools/ipapy2/macros.xml +++ b/tools/ipapy2/macros.xml @@ -24,15 +24,8 @@ - - - - Maximum ppm value allowed between 2 isotopes. Default value 100. - - - - + Maximum ppm value allowed between 2 isotopes. Default value 100.