chemfp.highlevel.conversion module¶
This module should not be imported directly.
It contains internal implementation details of the high-level API available from the top-level chemfp module.
This module is included in the documentation because parts of this module are returned to the user, and are part of the public API.
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class
chemfp.highlevel.conversion.
ConversionInfo
(description, source_locations, destination_location, output_filename, output_format, times)¶ Bases:
object
Store information about the conversion to FPS or FPB file.
An instance of this object is returned by the
rdkit2fps()
,oe2fps()
,ob2fps()
,cdk2fps()
,convert2fps()
, andsdf2fps()
functions.-
get_description
()¶ Return a human-readable description of the conversion run
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load_output
(reorder=True, allow_mmap=True, *, progress=True)¶ Load the fingerprints which were written to the created output file.
This is the same as calling
chemfp.load_fingerprints()
using the output filename and format. The reorder, allow_mmap and progress values are passed down as well.Parameters: - reorder (True or False) – Specify if fingerprints should be reordered for better performance
- allow_mmap (True or False) – Allow chemfp to use mmap on FPB files, instead of reading the file’s contents into memory
- progress (True, False, or a callable) – Enable or disable progress bars, optionally specifying the progress bar constructor
Returns:
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num_input_records
¶ the number of input records read
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num_output_records
¶ the number of output records written
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open_output
(*, allow_mmap=True)¶ Open the newly created output fingerprint file for reading.
This is the same as calling chemfp.open using the output filename and format, along with the optional allow_mmap.
Parameters: allow_mmap (boolean) – if True, use mmap to open uncompressed FPB files, otherwise read the contents Returns: a chemfp.fps_io.FPSReader
orchemfp.arena.FingerprintArena
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