diff --git a/directlfq/__init__.py b/directlfq/__init__.py index a3d7827..f962452 100644 --- a/directlfq/__init__.py +++ b/directlfq/__init__.py @@ -2,7 +2,7 @@ __project__ = "directlfq" -__version__ = "0.2.18" +__version__ = "0.2.19" __license__ = "Apache" __description__ = "An open-source Python package of the AlphaPept ecosystem" __author__ = "Mann Labs" diff --git a/directlfq/config.py b/directlfq/config.py index e5037d2..b9d749f 100644 --- a/directlfq/config.py +++ b/directlfq/config.py @@ -1,10 +1,11 @@ import logging +import pandas as pd def setup_logging(): logging.basicConfig(level=logging.INFO, format='%(asctime)s - %(name)s - %(levelname)s - %(message)s') - +setup_logging() ########################## LOG_PROCESSED_PROTEINS = True @@ -30,3 +31,27 @@ def set_compile_normalized_ion_table(compile_normalized_ion_table = True): global COMPILE_NORMALIZED_ION_TABLE COMPILE_NORMALIZED_ION_TABLE = compile_normalized_ion_table +########################## +COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS = False + +def check_wether_to_copy_numpy_arrays_derived_from_pandas(): + global COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS + try: + _manipulate_numpy_array_without_copy() + COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS = False + except: + logging.info('Some numpy arrays derived from pandas will be copied.') + COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS = True + +def _manipulate_numpy_array_without_copy(): + + protein_profile_df = pd.DataFrame({ + 'ProteinA': [10, 20, 30, 40], + 'ProteinB': [15, 25, 35, 45], + 'ProteinC': [20, 30, 40, 50] + }, index=['Sample1', 'Sample2', 'Sample3', 'Sample4']) + + protein_profile_df = protein_profile_df.iloc[1:3] + protein_profile_numpy = protein_profile_df.to_numpy(copy=False) + + protein_profile_numpy[0] = protein_profile_numpy[0] +2 diff --git a/directlfq/lfq_manager.py b/directlfq/lfq_manager.py index c154788..7c30fae 100644 --- a/directlfq/lfq_manager.py +++ b/directlfq/lfq_manager.py @@ -39,6 +39,7 @@ def run_lfq(input_file, columns_to_add = [], selected_proteins_file :str = None config.set_global_protein_and_ion_id(protein_id=protein_id, quant_id=quant_id) config.set_log_processed_proteins(log_processed_proteins=log_processed_proteins) config.set_compile_normalized_ion_table(compile_normalized_ion_table= compile_normalized_ion_table) + config.check_wether_to_copy_numpy_arrays_derived_from_pandas() LOGGER.info("Starting directLFQ analysis.") input_file = prepare_input_filename(input_file) diff --git a/directlfq/normalization.py b/directlfq/normalization.py index e957c3e..50423d4 100644 --- a/directlfq/normalization.py +++ b/directlfq/normalization.py @@ -225,7 +225,7 @@ def normalize_dataframe_between_samples(ion_dataframe): return df_c_normed def normalize_ion_profiles(protein_profile_df): - protein_profile_numpy = protein_profile_df.to_numpy() + protein_profile_numpy = protein_profile_df.to_numpy(copy = config.COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS) sample2shift = get_normfacts(protein_profile_numpy) df_normed = pd.DataFrame(apply_sampleshifts(protein_profile_numpy, sample2shift), index = protein_profile_df.index, columns = protein_profile_df.columns) return df_normed @@ -344,7 +344,7 @@ def _normalization_function(self, ion_dataframe): ion_dataframe_selected = ion_dataframe sample2shift = get_normfacts(drop_nas_if_possible(ion_dataframe_selected).to_numpy()) - df_c_normed = pd.DataFrame(apply_sampleshifts(ion_dataframe.to_numpy(), sample2shift), index = ion_dataframe.index, columns = ion_dataframe.columns) + df_c_normed = pd.DataFrame(apply_sampleshifts(ion_dataframe.to_numpy(copy = config.COPY_NUMPY_ARRAYS_DERIVED_FROM_PANDAS), sample2shift), index = ion_dataframe.index, columns = ion_dataframe.columns) return df_c_normed def _create_reference_sample(self): diff --git a/directlfq/utils.py b/directlfq/utils.py index 857baa9..0229b07 100644 --- a/directlfq/utils.py +++ b/directlfq/utils.py @@ -130,22 +130,8 @@ def get_nonna_array(array_w_nas): res.append(np.array(sub_res)) return np.array(res) -# %% ../nbdev_nbs/04_utils.ipynb 14 -import numpy as np -def get_non_nas_from_pd_df(df): - return { - pep_name: sub_vals[~np.isnan(sub_vals)] for pep_name, sub_vals in - zip( df.index.values, df.values) - } # %% ../nbdev_nbs/04_utils.ipynb 15 -import numpy as np -def get_ionints_from_pd_df(df): - return { - pep_name: sub_vals for pep_name, sub_vals in - zip( df.index.values, df.values) - } - # %% ../nbdev_nbs/04_utils.ipynb 16 def invert_dictionary(my_map): inv_map = {} @@ -313,17 +299,14 @@ def show_diff(df1, df2): return df1.merge(df2, indicator=True, how='outer').loc[lambda x : x['_merge']!='both'] -# %% ../nbdev_nbs/04_utils.ipynb 23 def write_chunk_to_file(chunk, filepath ,write_header): """write chunk of pandas dataframe to a file""" chunk.to_csv(filepath, header=write_header, mode='a', sep = "\t", index = None) -# %% ../nbdev_nbs/04_utils.ipynb 24 def index_and_log_transform_input_df(data_df): data_df = data_df.set_index([config.PROTEIN_ID, config.QUANT_ID]) return np.log2(data_df.replace(0, np.nan)) -# %% ../nbdev_nbs/04_utils.ipynb 25 def remove_allnan_rows_input_df(data_df): return data_df.dropna(axis = 0, how = 'all') diff --git a/misc/bumpversion.cfg b/misc/bumpversion.cfg index e31e27c..8910cd5 100644 --- a/misc/bumpversion.cfg +++ b/misc/bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 0.2.18 +current_version = 0.2.19 commit = True tag = False parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? diff --git a/release/one_click_linux_gui/control b/release/one_click_linux_gui/control index 796c7fc..c0c1804 100644 --- a/release/one_click_linux_gui/control +++ b/release/one_click_linux_gui/control @@ -1,5 +1,5 @@ Package: directlfq -Version: 0.2.18 +Version: 0.2.19 Architecture: all Maintainer: Mann Labs Description: directlfq diff --git a/release/one_click_linux_gui/create_installer_linux.sh b/release/one_click_linux_gui/create_installer_linux.sh index b33d63b..6b7e10d 100644 --- a/release/one_click_linux_gui/create_installer_linux.sh +++ b/release/one_click_linux_gui/create_installer_linux.sh @@ -17,7 +17,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_linux_gui # Make sure you include the required extra packages and always use the stable or very-stable options! -pip install "../../dist/directlfq-0.2.18-py3-none-any.whl[stable, gui]" +pip install "../../dist/directlfq-0.2.19-py3-none-any.whl[stable, gui]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10 diff --git a/release/one_click_macos_gui/Info.plist b/release/one_click_macos_gui/Info.plist index 7cb5a40..9f96f3a 100644 --- a/release/one_click_macos_gui/Info.plist +++ b/release/one_click_macos_gui/Info.plist @@ -9,9 +9,9 @@ CFBundleIconFile alpha_logo.icns CFBundleIdentifier - directlfq.0.2.18 + directlfq.0.2.19 CFBundleShortVersionString - 0.2.18 + 0.2.19 CFBundleInfoDictionaryVersion 6.0 CFBundleName diff --git a/release/one_click_macos_gui/create_installer_macos.sh b/release/one_click_macos_gui/create_installer_macos.sh index 6e5f754..f4106a1 100755 --- a/release/one_click_macos_gui/create_installer_macos.sh +++ b/release/one_click_macos_gui/create_installer_macos.sh @@ -20,7 +20,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_macos_gui -pip install "../../dist/directlfq-0.2.18-py3-none-any.whl[stable, gui]" +pip install "../../dist/directlfq-0.2.19-py3-none-any.whl[stable, gui]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10 @@ -40,5 +40,5 @@ cp ../../LICENSE Resources/LICENSE cp ../logos/alpha_logo.png Resources/alpha_logo.png chmod 777 scripts/* -pkgbuild --root dist/directlfq --identifier de.mpg.biochem.directlfq.app --version 0.2.18 --install-location /Applications/directlfq.app --scripts scripts directlfq.pkg +pkgbuild --root dist/directlfq --identifier de.mpg.biochem.directlfq.app --version 0.2.19 --install-location /Applications/directlfq.app --scripts scripts directlfq.pkg productbuild --distribution distribution.xml --resources Resources --package-path directlfq.pkg dist/directlfq_gui_installer_macos.pkg diff --git a/release/one_click_macos_gui/distribution.xml b/release/one_click_macos_gui/distribution.xml index fb131b0..2280b85 100644 --- a/release/one_click_macos_gui/distribution.xml +++ b/release/one_click_macos_gui/distribution.xml @@ -1,6 +1,6 @@ - directlfq 0.2.18 + directlfq 0.2.19 diff --git a/release/one_click_windows_gui/create_installer_windows.sh b/release/one_click_windows_gui/create_installer_windows.sh index 0108762..774d10d 100644 --- a/release/one_click_windows_gui/create_installer_windows.sh +++ b/release/one_click_windows_gui/create_installer_windows.sh @@ -17,7 +17,7 @@ python setup.py sdist bdist_wheel # Setting up the local package cd release/one_click_windows_gui # Make sure you include the required extra packages and always use the stable or very-stable options! -pip install "../../dist/directlfq-0.2.18-py3-none-any.whl[stable, gui]" +pip install "../../dist/directlfq-0.2.19-py3-none-any.whl[stable, gui]" # Creating the stand-alone pyinstaller folder pip install pyinstaller==4.10 diff --git a/release/one_click_windows_gui/directlfq_innoinstaller.iss b/release/one_click_windows_gui/directlfq_innoinstaller.iss index 034e297..19d876e 100644 --- a/release/one_click_windows_gui/directlfq_innoinstaller.iss +++ b/release/one_click_windows_gui/directlfq_innoinstaller.iss @@ -2,7 +2,7 @@ ; SEE THE DOCUMENTATION FOR DETAILS ON CREATING INNO SETUP SCRIPT FILES! #define MyAppName "directlfq" -#define MyAppVersion "0.2.18" +#define MyAppVersion "0.2.19" #define MyAppPublisher "Max Planck Institute of Biochemistry and the University of Copenhagen, Mann Labs" #define MyAppURL "https://github.com/MannLabs/directlfq" #define MyAppExeName "directlfq_gui.exe" diff --git a/settings.ini b/settings.ini index 08ee04c..60d25af 100644 --- a/settings.ini +++ b/settings.ini @@ -13,7 +13,7 @@ author = Constantin Ammar author_email = constantin.ammar@gmail.com copyright = fast.ai branch = master -version = 0.2.18 +version = 0.2.19 min_python = 3.6 audience = Developers language = English diff --git a/tests/quicktests/run_pipeline_w_different_input_formats.ipynb b/tests/quicktests/run_pipeline_w_different_input_formats.ipynb index ec700cd..9a6d1f1 100644 --- a/tests/quicktests/run_pipeline_w_different_input_formats.ipynb +++ b/tests/quicktests/run_pipeline_w_different_input_formats.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -19,61 +19,9 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2024-02-21 15:15:50,514 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:50,664 - directlfq.utils - INFO - using input type diann_precursors\n", - "2024-02-21 15:15:50,722 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:50,724 - directlfq.normalization - INFO - to few values for normalization without missing values. Including missing values\n", - "2024-02-21 15:15:50,727 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:50,727 - directlfq.protein_intensity_estimation - INFO - 46 lfq-groups total\n", - "2024-02-21 15:15:50,744 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:51,341 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:51,355 - directlfq.lfq_manager - INFO - Analysis finished!\n", - "2024-02-21 15:15:51,355 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:51,473 - directlfq.utils - INFO - using input type diann_peptide_based_on_precursor_ms1_and_ms2\n", - "2024-02-21 15:15:51,618 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:51,623 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:51,624 - directlfq.protein_intensity_estimation - INFO - 840 lfq-groups total\n", - "2024-02-21 15:15:51,936 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 15:15:51,959 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:52,016 - directlfq.protein_intensity_estimation - INFO - lfq-object 100\n", - "2024-02-21 15:15:52,073 - directlfq.protein_intensity_estimation - INFO - lfq-object 200\n", - "2024-02-21 15:15:52,125 - directlfq.protein_intensity_estimation - INFO - lfq-object 300\n", - "2024-02-21 15:15:52,180 - directlfq.protein_intensity_estimation - INFO - lfq-object 400\n", - "2024-02-21 15:15:52,244 - directlfq.protein_intensity_estimation - INFO - lfq-object 500\n", - "2024-02-21 15:15:52,299 - directlfq.protein_intensity_estimation - INFO - lfq-object 600\n", - "2024-02-21 15:15:52,354 - directlfq.protein_intensity_estimation - INFO - lfq-object 700\n", - "2024-02-21 15:15:52,408 - directlfq.protein_intensity_estimation - INFO - lfq-object 800\n", - "2024-02-21 15:15:52,609 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:52,639 - directlfq.lfq_manager - INFO - Analysis finished!\n", - "2024-02-21 15:15:52,640 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:52,765 - directlfq.utils - INFO - using input type diann_precursor_ms1_and_ms2\n", - "2024-02-21 15:15:52,878 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:52,883 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:52,884 - directlfq.protein_intensity_estimation - INFO - 46 lfq-groups total\n", - "2024-02-21 15:15:52,952 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 15:15:52,960 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:53,274 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:53,295 - directlfq.lfq_manager - INFO - Analysis finished!\n", - "2024-02-21 15:15:53,296 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:53,371 - directlfq.utils - INFO - using input type diann_precursor_ms1_and_ms2\n", - "2024-02-21 15:15:53,505 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:53,506 - root - INFO - Normalizing only selected proteins\n", - "2024-02-21 15:15:53,516 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:53,517 - directlfq.protein_intensity_estimation - INFO - 46 lfq-groups total\n", - "2024-02-21 15:15:53,630 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 15:15:53,644 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:53,997 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:54,022 - directlfq.lfq_manager - INFO - Analysis finished!\n" - ] - } - ], + "outputs": [], "source": [ "# run diann\n", "import directlfq.lfq_manager as lfq_manager\n", @@ -90,25 +38,9 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2024-02-21 15:15:54,029 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:54,191 - directlfq.utils - INFO - using input type maxquant_peptides_leading_razor_protein\n", - "2024-02-21 15:15:54,237 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:54,239 - directlfq.normalization - INFO - to few values for normalization without missing values. Including missing values\n", - "2024-02-21 15:15:54,245 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:54,245 - directlfq.protein_intensity_estimation - INFO - 49 lfq-groups total\n", - "2024-02-21 15:15:54,263 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:54,816 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:54,831 - directlfq.lfq_manager - INFO - Analysis finished!\n" - ] - } - ], + "outputs": [], "source": [ "#run mq peptides\n", "\n", @@ -124,35 +56,9 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2024-02-21 15:15:54,837 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:54,987 - directlfq.utils - INFO - using input type maxquant_evidence_leading_razor_protein\n", - "2024-02-21 15:15:55,088 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:55,090 - directlfq.normalization - INFO - to few values for normalization without missing values. Including missing values\n", - "2024-02-21 15:15:55,096 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:55,096 - directlfq.protein_intensity_estimation - INFO - 50 lfq-groups total\n", - "2024-02-21 15:15:55,166 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 15:15:55,173 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:55,396 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:55,413 - directlfq.lfq_manager - INFO - Analysis finished!\n", - "2024-02-21 15:15:55,413 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:55,563 - directlfq.utils - INFO - using input type maxquant_evidence_leading_razor_protein\n", - "2024-02-21 15:15:55,663 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:55,664 - root - INFO - Normalizing only selected proteins\n", - "2024-02-21 15:15:55,671 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:55,671 - directlfq.protein_intensity_estimation - INFO - 50 lfq-groups total\n", - "2024-02-21 15:15:55,688 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:56,371 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:56,388 - directlfq.lfq_manager - INFO - Analysis finished!\n" - ] - } - ], + "outputs": [], "source": [ "#run mq evidence\n", "\n", @@ -168,34 +74,9 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2024-02-21 15:15:56,395 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:56,548 - directlfq.utils - INFO - using input type spectronaut_fragion_isotopes\n", - "2024-02-21 15:15:56,968 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:56,969 - root - INFO - Normalizing only selected proteins\n", - "2024-02-21 15:15:56,981 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:56,983 - directlfq.protein_intensity_estimation - INFO - 50 lfq-groups total\n", - "2024-02-21 15:15:57,004 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:58,512 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:58,546 - directlfq.lfq_manager - INFO - Analysis finished!\n", - "2024-02-21 15:15:58,547 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 15:15:58,697 - directlfq.utils - INFO - using input type spectronaut_fragion_isotopes\n", - "2024-02-21 15:15:59,120 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 15:15:59,130 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 15:15:59,131 - directlfq.protein_intensity_estimation - INFO - 50 lfq-groups total\n", - "2024-02-21 15:15:59,211 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 15:15:59,219 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 15:15:59,735 - directlfq.lfq_manager - INFO - Writing results files.\n", - "2024-02-21 15:15:59,764 - directlfq.lfq_manager - INFO - Analysis finished!\n" - ] - } - ], + "outputs": [], "source": [ "# run spectronaut\n", "import directlfq.lfq_manager as lfq_manager\n", diff --git a/tests/ratio_tests/compare_diapasef_diann.ipynb b/tests/ratio_tests/compare_diapasef_diann.ipynb index 4fbf7c1..021b3f5 100644 --- a/tests/ratio_tests/compare_diapasef_diann.ipynb +++ b/tests/ratio_tests/compare_diapasef_diann.ipynb @@ -24,7 +24,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -58,134 +58,134 @@ "name": "stderr", "output_type": "stream", "text": [ - "2024-02-21 14:38:20,749 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", - "2024-02-21 14:38:20,834 - directlfq.utils - INFO - using input type diann_precursor_ms1_and_ms2\n", - "2024-02-21 14:38:37,192 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", - "2024-02-21 14:38:38,868 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", - "2024-02-21 14:38:38,894 - directlfq.protein_intensity_estimation - INFO - 11983 lfq-groups total\n", - "2024-02-21 14:38:42,844 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", - "2024-02-21 14:38:43,287 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", - "2024-02-21 14:38:43,466 - directlfq.protein_intensity_estimation - INFO - lfq-object 300\n", - "2024-02-21 14:38:43,642 - directlfq.protein_intensity_estimation - INFO - lfq-object 600\n", - "2024-02-21 14:38:43,941 - directlfq.protein_intensity_estimation - INFO - lfq-object 900\n", - "2024-02-21 14:38:44,000 - directlfq.protein_intensity_estimation - INFO - lfq-object 1200\n", - "2024-02-21 14:38:44,208 - directlfq.protein_intensity_estimation - 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INFO - Writing results files.\n", - "2024-02-21 14:39:15,739 - directlfq.lfq_manager - INFO - Analysis finished!\n" + "2024-04-09 11:34:35,415 - directlfq.lfq_manager - INFO - Starting directLFQ analysis.\n", + "2024-04-09 11:34:35,485 - directlfq.utils - INFO - using input type diann_precursor_ms1_and_ms2\n", + "2024-04-09 11:34:48,967 - directlfq.lfq_manager - INFO - Performing sample normalization.\n", + "2024-04-09 11:34:50,270 - directlfq.lfq_manager - INFO - Estimating lfq intensities.\n", + "2024-04-09 11:34:50,291 - directlfq.protein_intensity_estimation - INFO - 11983 lfq-groups total\n", + "2024-04-09 11:34:53,494 - directlfq.protein_intensity_estimation - INFO - using 10 processes\n", + "2024-04-09 11:34:53,851 - directlfq.protein_intensity_estimation - INFO - lfq-object 0\n", + "2024-04-09 11:34:53,997 - directlfq.protein_intensity_estimation - INFO - lfq-object 300\n", + "2024-04-09 11:34:54,146 - directlfq.protein_intensity_estimation - INFO - lfq-object 600\n", + "2024-04-09 11:34:54,401 - 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INFO - lfq-object 11600\n", + "2024-04-09 11:35:14,139 - directlfq.protein_intensity_estimation - INFO - lfq-object 11900\n", + "2024-04-09 11:35:19,642 - directlfq.lfq_manager - INFO - Writing results files.\n", + "2024-04-09 11:35:22,315 - directlfq.lfq_manager - INFO - Analysis finished!\n" ] } ], @@ -197,7 +197,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 4, "metadata": {}, "outputs": [], "source": [ @@ -208,7 +208,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 5, "metadata": {}, "outputs": [], "source": [ @@ -221,7 +221,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -272,7 +272,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -954,7 +954,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ @@ -965,7 +965,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 9, "metadata": {}, "outputs": [], "source": [ @@ -980,7 +980,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 10, "metadata": {}, "outputs": [], "source": [ @@ -1059,7 +1059,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 11, "metadata": {}, "outputs": [ { @@ -1448,7 +1448,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 12, "metadata": {}, "outputs": [ { @@ -1469,6 +1469,11 @@ "YEAST num:3097 median_FC:1.4 STD:0.33\n", "\n", "HUMAN num:8571 median_FC:-0.025 STD:0.11\n", + "\n", + "directLFQ (fragions)\n", + "YEAST num:3097 median_FC:1.4 STD:0.32\n", + "\n", + "HUMAN num:8571 median_FC:-0.025 STD:0.1\n", "\n" ] }, @@ -1481,6 +1486,8 @@ "/Users/constantin/opt/anaconda3/envs/directlfq/lib/python3.8/site-packages/pandas/core/arraylike.py:402: RuntimeWarning: divide by zero encountered in log2\n", " result = getattr(ufunc, method)(*inputs, **kwargs)\n", "/Users/constantin/opt/anaconda3/envs/directlfq/lib/python3.8/site-packages/pandas/core/arraylike.py:402: RuntimeWarning: divide by zero encountered in log2\n", + " result = getattr(ufunc, method)(*inputs, **kwargs)\n", + "/Users/constantin/opt/anaconda3/envs/directlfq/lib/python3.8/site-packages/pandas/core/arraylike.py:402: RuntimeWarning: divide by zero encountered in log2\n", " result = getattr(ufunc, method)(*inputs, **kwargs)\n" ] }, @@ -1488,11 +1495,6 @@ "name": "stdout", "output_type": "stream", "text": [ - "directLFQ (fragions)\n", - "YEAST num:3097 median_FC:1.4 STD:0.32\n", - "\n", - "HUMAN num:8571 median_FC:-0.025 STD:0.1\n", - "\n", "directLFQ (fragions top3)\n", "YEAST num:3097 median_FC:1.5 STD:0.32\n", "\n", @@ -1504,8 +1506,6 @@ "name": "stderr", "output_type": "stream", "text": [ - "/Users/constantin/opt/anaconda3/envs/directlfq/lib/python3.8/site-packages/pandas/core/arraylike.py:402: RuntimeWarning: divide by zero encountered in log2\n", - " result = getattr(ufunc, method)(*inputs, **kwargs)\n", "/Users/constantin/opt/anaconda3/envs/directlfq/lib/python3.8/site-packages/pandas/core/arraylike.py:402: RuntimeWarning: divide by zero encountered in log2\n", " result = getattr(ufunc, method)(*inputs, **kwargs)\n" ] @@ -1513,10 +1513,10 @@ { "data": { "text/plain": [ - "" + "" ] }, - "execution_count": 13, + "execution_count": 12, "metadata": {}, "output_type": "execute_result" }, @@ -1597,7 +1597,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 13, "metadata": {}, "outputs": [ { @@ -1607,7 +1607,7 @@ "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[14], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mpandas\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mpd\u001b[39;00m\n\u001b[0;32m----> 2\u001b[0m diann_df \u001b[38;5;241m=\u001b[39m pd\u001b[38;5;241m.\u001b[39mread_csv(\u001b[43minput_file\u001b[49m, sep\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;130;01m\\t\u001b[39;00m\u001b[38;5;124m\"\u001b[39m)\n", + "Cell \u001b[0;32mIn[13], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mpandas\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mpd\u001b[39;00m\n\u001b[0;32m----> 2\u001b[0m diann_df \u001b[38;5;241m=\u001b[39m pd\u001b[38;5;241m.\u001b[39mread_csv(\u001b[43minput_file\u001b[49m, sep\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;130;01m\\t\u001b[39;00m\u001b[38;5;124m\"\u001b[39m)\n", "\u001b[0;31mNameError\u001b[0m: name 'input_file' is not defined" ] }