diff msp_merge.py @ 0:c2862090e321 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/msp_merge.py	Thu May 19 12:04:25 2022 +0000
@@ -0,0 +1,30 @@
+import argparse
+from itertools import chain
+from typing import List
+
+from matchms import Spectrum
+from matchms.exporting import save_as_msp
+from matchms.importing import load_from_msp
+
+
+def read_spectra(filenames: str) -> List[Spectrum]:
+    """Read spectra from files.
+
+    Args:
+        filenames (str): Paths to MSP files from which to load each spectrum.
+
+    Returns:
+        List[Spectrum]: Spectra stored in the file.
+    """
+    spectra = list(chain(*[load_from_msp(file) for file in filenames]))
+    return spectra
+
+
+listarg = argparse.ArgumentParser()
+listarg.add_argument('--filenames', nargs='+', type=str)
+listarg.add_argument('--outfilename', type=str)
+args = listarg.parse_args()
+
+if __name__ == "__main__":
+    spectra = read_spectra(args.filenames)
+    save_as_msp(spectra, args.outfilename)