Module glide_subset

Classes

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SubsetReader
Helper class for scanning subset files.

Functions

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sort_parse_args()

sort(infile, outfile)

sortmain()

parse_mol_id(line)

parse_score(line)
Extract the score from the comment in a line of a Phase subset file.

merge_readers(readers, outfh, nreport=None)

merge_batch(filenames, output_filename, nreport=None)
Merge the give subset files in a single pass.

merge_all(filenames, output_filename, batch_size=128, nreport=None)
Merge any number of subset files, opening only up to 'batch_size' at a time and doing multiple passes if necessary.

parse_merge_args()
Parse arguments to the glide_subset_merge script.

merge_main()
Main function for the glide_subset_merge script.

phase_subset_reader(fname)
Return an iterator that reads a Phase subset file, skipping LIGAND_DIR lines.

phase_subset_count(fname)
Count the lines in a Phase subset file, ignoring LIGAND_DIR lines.

Variables

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__package__ = 'schrodinger.application.glide.packages'

Function Details

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parse_score(line)


Extract the score from the comment in a line of a Phase subset file.

Sample line:
    LIGAND_NAME = mol_2 # score =   -6.7935

merge_batch(filenames, output_filename, nreport=None)

Merge the give subset files in a single pass. Not recommended for very large numbers of input files.