Merge pull request #52 from daichengxin/dev

support  DIA-NN 2.1.0

Author: ypriverol

pyproject.toml

@@ -3,7 +3,7 @@ name = "quantms-utils"
 description = "Python scripts and helpers for the quantMS workflow"
 readme = "README.md"
 license = "MIT"
-version = "0.0.20"
+version = "0.0.21"
 authors = [
     "Yasset Perez-Riverol <ypriverol@gmail.com>",
     "Dai Chengxin <chengxin2024@126.com>",

quantmsutils/__init__.py

@@ -1 +1 @@
-__version__ = "0.0.20"
+__version__ = "0.0.21"

quantmsutils/diann/diann2mztab.py

@@ -373,7 +373,7 @@ def diann_version(self) -> str:
         return diann_version_id
 
     def validate_diann_version(self) -> None:
-        supported_diann_versions = ["1.8.1", "2.0", "2.0.1", "2.0.2"]
+        supported_diann_versions = ["1.8.1", "2.0", "2.0.1", "2.0.2", "2.1.0"]
         if self.diann_version not in supported_diann_versions:
             raise ValueError(f"Unsupported DIANN version {self.diann_version}")
 
@@ -472,7 +472,7 @@ def main_report_df(self, qvalue_threshold: float) -> pd.DataFrame:
             "Precursor.Quantity",
             "Global.PG.Q.Value",
         ]
-        if "2.0" not in self.diann_version:
+        if self.diann_version.startswith("1."):
             report = pd.read_csv(
                 self.report, sep="\t", header=0, usecols=remain_cols + ["MS2.Scan"]
             )