From 1bc68bc63fbd73b9663a87cdf5d6787b25a9682d Mon Sep 17 00:00:00 2001 From: RobbinBouwmeester Date: Tue, 14 Nov 2023 09:14:17 +0100 Subject: [PATCH] pass CCS flag --- CHANGELOG.md | 4 ++++ deeplc/deeplc.py | 6 +++--- setup.py | 2 +- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c85ac81..68ccab8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,6 +5,10 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +# [2.2.24] - 2023-11-14 + +- Pass flag CCS feature extract + # [2.2.23] - 2023-11-13 - Reintroduce ability to predict CCS diff --git a/deeplc/deeplc.py b/deeplc/deeplc.py index efbc0c9..15cb280 100644 --- a/deeplc/deeplc.py +++ b/deeplc/deeplc.py @@ -328,7 +328,7 @@ def do_f_extraction(self, seqs, mods, identifiers, charges=[]): psm_list = PSMList(psm_list=list_of_psms) - return self.f_extractor.full_feat_extract(psm_list) + return self.f_extractor.full_feat_extract(psm_list,predict_ccs=self.predict_ccs) def do_f_extraction_pd(self, df_instances, @@ -360,7 +360,7 @@ def do_f_extraction_pd(self, psm_list = PSMList(psm_list=list_of_psms) - return self.f_extractor.full_feat_extract(psm_list) + return self.f_extractor.full_feat_extract(psm_list,predict_ccs=self.predict_ccs) def do_f_extraction_pd_parallel(self, df_instances): """ @@ -421,7 +421,7 @@ def do_f_extraction_psm_list( pd.DataFrame feature matrix """ - return self.f_extractor.full_feat_extract(psm_list) + return self.f_extractor.full_feat_extract(psm_list,predict_ccs=self.predict_ccs) def do_f_extraction_psm_list_parallel( self, diff --git a/setup.py b/setup.py index 0b970c3..203bfeb 100644 --- a/setup.py +++ b/setup.py @@ -6,7 +6,7 @@ setup( name='deeplc', - version='2.2.23', + version='2.2.24', license='apache-2.0', description='DeepLC: Retention time prediction for (modified) peptides using Deep Learning.', long_description=LONG_DESCRIPTION,