/usr/lib/python2.7/dist-packages/chemfp/commandline/fpsmerge.py is in python-chemfp 1.1p1-2.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | from __future__ import absolute_import
import sys
from .. import argparse, io, readers, check_metadata_problems
parser = argparse.ArgumentParser(
description="Merge multiple FPS files into a single FPS file",
)
parser.add_argument(
"-o", "--output", metavar="FILENAME",
help="save the fingerprints to FILENAME (default=stdout)")
parser.add_argument("filenames", nargs="+", help="list of FPS files", default=[])
def main(args=None):
args = parser.parse_args(args)
if not args.filenames:
return
metadata = None
sources = []
for filename in args.filenames:
fps_reader = readers.open_fps(filename)
if metadata is None:
metadata = fps_reader.metadata
else:
problems = check_metadata_problems(metadata, fps_reader.metadata)
if problems:
for (severity, error, msg_template) in problems:
msg = msg_template.format(metadata1 = repr(args.filenames[0]),
metadata2 = repr(filename))
if severity == "warning":
sys.stderr.write("WARNING: " + msg + "\n")
elif severity == "error":
sys.stderr.write("ERRORR: " + msg + "\n")
raise SystemExit(1)
elif severity == "info":
sys.stderr.write("INFO: " + msg + "\n")
else:
raise AssertionError(severity)
sources.extend(fps_reader.metadata.sources)
metadata.sources = sources
metadata.date = io.utcnow()
with io._closing_output(args.output) as outfile:
with io.ignore_pipe_errors:
io.write_fps1_magic(outfile)
io.write_fps1_header(outfile, metadata)
for filename in args.filenames:
fps_reader = readers.open_fps(filename)
for block in fps_reader.iter_blocks():
outfile.write(block)
if __name__ == "__main__":
main()
|