How to use the ms2pip.ms2pip_tools.spectrum_output function in ms2pip

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github compomics / ms2pip_c / ms2pip / ms2pipC.py View on Github external
]
            ionnumbers.extend([x + 1 for x in range(pl - 1)] * num_ion_types)
            charges.extend([charge_bufs[pi]] * (num_ion_types * (pl - 1)))
            pepids.extend([pepid_bufs[pi]] * (num_ion_types * (pl - 1)))
        all_preds = pd.DataFrame()
        all_preds["spec_id"] = pepids
        all_preds["charge"] = charges
        all_preds["ion"] = ions
        all_preds["ionnumber"] = ionnumbers
        all_preds["mz"] = np.concatenate(mz_bufs, axis=None)
        all_preds["prediction"] = np.concatenate(prediction_bufs, axis=None)

        if not return_results:
            if "mgf" in out_formats:
                print("writing MGF file {}_predictions.mgf...".format(output_filename))
                spectrum_output.write_mgf(
                    all_preds, peprec=data, output_filename=output_filename
                )

            if "msp" in out_formats:
                print("writing MSP file {}_predictions.msp...".format(output_filename))
                spectrum_output.write_msp(
                    all_preds, data, output_filename=output_filename
                )

            if "bibliospec" in out_formats:
                print("writing SSL/MS2 files...")
                spectrum_output.write_bibliospec(
                    all_preds, data, params, output_filename=output_filename
                )

            if "spectronaut" in out_formats:
github compomics / ms2pip_c / fasta2speclib / fasta2speclib.py View on Github external
mode=write_mode, append=append, min_itemsize=50
            )

        if 'msp' in params['output_filetype']:
            """
            logging.info("Writing MSP file with unmodified peptides")
            write_msp(
                all_preds,
                peprec_batch[peprec_batch['modifications'] == '-'],
                output_filename="{}_unmodified".format(params['output_filename']),
                write_mode=write_mode,
            )
            """

            logging.info("Writing MSP file")
            spectrum_output.write_msp(
                all_preds,
                peprec_batch,
                output_filename="{}".format(params['output_filename']),
                write_mode=write_mode,
            )

        if 'mgf' in params['output_filetype']:
            logging.info("Writing MGF file")
            spectrum_output.write_mgf(
                all_preds,
                peprec=peprec_batch,
                output_filename="{}".format(params['output_filename']),
                write_mode=write_mode
            )

        if 'bibliospec' in params['output_filetype']:
github compomics / ms2pip_c / ms2pip / ms2pipC.py View on Github external
all_preds["charge"] = charges
        all_preds["ion"] = ions
        all_preds["ionnumber"] = ionnumbers
        all_preds["mz"] = np.concatenate(mz_bufs, axis=None)
        all_preds["prediction"] = np.concatenate(prediction_bufs, axis=None)

        if not return_results:
            if "mgf" in out_formats:
                print("writing MGF file {}_predictions.mgf...".format(output_filename))
                spectrum_output.write_mgf(
                    all_preds, peprec=data, output_filename=output_filename
                )

            if "msp" in out_formats:
                print("writing MSP file {}_predictions.msp...".format(output_filename))
                spectrum_output.write_msp(
                    all_preds, data, output_filename=output_filename
                )

            if "bibliospec" in out_formats:
                print("writing SSL/MS2 files...")
                spectrum_output.write_bibliospec(
                    all_preds, data, params, output_filename=output_filename
                )

            if "spectronaut" in out_formats:
                print("writing Spectronaut CSV files...")
                spectrum_output.write_spectronaut(
                    all_preds, data, params, output_filename=output_filename
                )

            if "csv" in out_formats:
github compomics / ms2pip_c / fasta2speclib / fasta2speclib.py View on Github external
write_mode=write_mode
            )

        if 'bibliospec' in params['output_filetype']:
            logging.info("Writing BiblioSpec SSL and MS2 files")
            spectrum_output.write_bibliospec(
                all_preds,
                peprec_batch,
                ms2pip_params,
                output_filename="{}".format(params['output_filename']),
                write_mode=write_mode
            )

        if 'spectronaut' in params['output_filetype']:
            logging.info("Writing Spectronaut CSV file")
            spectrum_output.write_spectronaut(
                all_preds,
                peprec_batch,
                ms2pip_params,
                output_filename="{}".format(params['output_filename']),
                write_mode=write_mode
            )

        del all_preds
        del peprec_batch