diff --git a/imspy/imspy/simulation/timsim/jobs/simulate_ion_mobilities_and_variance.py b/imspy/imspy/simulation/timsim/jobs/simulate_ion_mobilities_and_variance.py index 7680d11d..b1c7e34e 100644 --- a/imspy/imspy/simulation/timsim/jobs/simulate_ion_mobilities_and_variance.py +++ b/imspy/imspy/simulation/timsim/jobs/simulate_ion_mobilities_and_variance.py @@ -10,7 +10,7 @@ def simulate_ion_mobilities_and_variance( im_upper: float, verbose: bool = False, epsilon: float = 1e-6, - remove_unimod_annotation: bool = False + remove_mods: bool = False ) -> pd.DataFrame: """Simulate ion mobilities. @@ -20,7 +20,7 @@ def simulate_ion_mobilities_and_variance( im_upper: Upper ion mobility. verbose: Verbosity. epsilon: Epsilon value to be added to the variance. - remove_unimod_annotation: Remove Unimod annotation. + remove_mods: Remove Unimod annotation. Returns: pd.DataFrame: Ions DataFrame. @@ -43,7 +43,7 @@ def simulate_ion_mobilities_and_variance( sequences=ions.sequence.values, batch=True, shuffle=False, - remove_unimod=remove_unimod_annotation, + remove_unimod=remove_mods, ) ccs, ccs_std, _ = model.predict(tf_ds) diff --git a/imspy/imspy/simulation/timsim/simulator.py b/imspy/imspy/simulation/timsim/simulator.py index 796d467b..f9fbf0fa 100644 --- a/imspy/imspy/simulation/timsim/simulator.py +++ b/imspy/imspy/simulation/timsim/simulator.py @@ -486,7 +486,7 @@ def main(): peptides_tmp = simulate_peptides( protein_table=proteins_tmp, - num_peptides_total=2_000_000, + num_peptides_total=250_000, verbose=not args.silent_mode, exclude_accumulated_gradient_start=True, min_rt_percent=2.0, @@ -617,6 +617,7 @@ def main(): im_lower=acquisition_builder.tdf_writer.helper_handle.im_lower, im_upper=acquisition_builder.tdf_writer.helper_handle.im_upper, verbose=not args.silent_mode, + remove_mods=True, ) # JOB 7: Precursor isotopic distributions