diff --git a/assets/supported_alleles.json b/assets/supported_alleles.json new file mode 100644 index 0000000..79416b8 --- /dev/null +++ b/assets/supported_alleles.json @@ -0,0 +1 @@ +{"mhcflurry": ["Atbe-B*01:01", "Atbe-E*03:01", "Atbe-G*03:01", "Atbe-G*03:02", "Atbe-G*06:01", "Atfu-B*01:01", "Atfu-B*01:02", "Atfu-B*01:03", "Atfu-B*02:01", "Atfu-B*02:02", "Atfu-B*02:03", "Atfu-B*02:04", "Atfu-B*03:01", "Atfu-B*03:02", "Atfu-B*04:01", "Atfu-B*04:02", "Atfu-B*05:01", "Atfu-E*03:01", "Atfu-E*03:02", "Atfu-G*06:01", "Atfu-G*06:02", "Atfu-G*06:03", "Atfu-G*22:01", "Atfu-G*23:01", "Atfu-G*23:02", "Atfu-G*23:03", "Atfu-G*24:01", "Atfu-G*25:01", "BoLA-1*07:01", "BoLA-1*09:01", "BoLA-1*09:02", "BoLA-1*19:01", "BoLA-1*20:01", "BoLA-1*21:01", "BoLA-1*23:01", "BoLA-1*28:01", "BoLA-1*29:01", "BoLA-1*31:01", "BoLA-1*31:02", "BoLA-1*42:01", "BoLA-1*49:01", "BoLA-1*61:01", "BoLA-1*67:01", "BoLA-1*74:01", "BoLA-1*75:01", "BoLA-2*05:01", "BoLA-2*06:01", "BoLA-2*06:02", "BoLA-2*08:01", "BoLA-2*08:02", 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"HLA-DRB1*13:220", "HLA-DRB1*13:221", "HLA-DRB1*13:222", "HLA-DRB1*13:223", "HLA-DRB1*13:224", "HLA-DRB1*13:225", "HLA-DRB1*13:226", "HLA-DRB1*13:227", "HLA-DRB1*13:228", "HLA-DRB1*13:229", "HLA-DRB1*13:22", "HLA-DRB1*13:230", "HLA-DRB1*13:231", "HLA-DRB1*13:232", "HLA-DRB1*13:233", "HLA-DRB1*13:234", "HLA-DRB1*13:235", "HLA-DRB1*13:236", "HLA-DRB1*13:237", "HLA-DRB1*13:238", "HLA-DRB1*13:239", "HLA-DRB1*13:23", "HLA-DRB1*13:240", "HLA-DRB1*13:241", "HLA-DRB1*13:242", "HLA-DRB1*13:243", "HLA-DRB1*13:244", "HLA-DRB1*13:245", "HLA-DRB1*13:246", "HLA-DRB1*13:247", "HLA-DRB1*13:248", "HLA-DRB1*13:24", "HLA-DRB1*13:250", "HLA-DRB1*13:251", "HLA-DRB1*13:253", "HLA-DRB1*13:254", "HLA-DRB1*13:256", "HLA-DRB1*13:257", "HLA-DRB1*13:258", "HLA-DRB1*13:259", "HLA-DRB1*13:25", "HLA-DRB1*13:260", "HLA-DRB1*13:261", "HLA-DRB1*13:262", "HLA-DRB1*13:263", "HLA-DRB1*13:264", "HLA-DRB1*13:265", "HLA-DRB1*13:266", "HLA-DRB1*13:267", "HLA-DRB1*13:269", "HLA-DRB1*13:26", "HLA-DRB1*13:270", "HLA-DRB1*13:271", "HLA-DRB1*13:272", "HLA-DRB1*13:273", "HLA-DRB1*13:274", "HLA-DRB1*13:275", "HLA-DRB1*13:276", "HLA-DRB1*13:277", "HLA-DRB1*13:278Q", "HLA-DRB1*13:279", "HLA-DRB1*13:27", "HLA-DRB1*13:280", "HLA-DRB1*13:281", "HLA-DRB1*13:282", "HLA-DRB1*13:283", "HLA-DRB1*13:284", "HLA-DRB1*13:285", "HLA-DRB1*13:286", "HLA-DRB1*13:287", "HLA-DRB1*13:288", "HLA-DRB1*13:28", "HLA-DRB1*13:290", "HLA-DRB1*13:291", "HLA-DRB1*13:292", "HLA-DRB1*13:293", "HLA-DRB1*13:294", "HLA-DRB1*13:296", "HLA-DRB1*13:297", "HLA-DRB1*13:299", "HLA-DRB1*13:29", "HLA-DRB1*13:300", "HLA-DRB1*13:301", "HLA-DRB1*13:302", "HLA-DRB1*13:303", "HLA-DRB1*13:304", "HLA-DRB1*13:305", "HLA-DRB1*13:306", "HLA-DRB1*13:307", "HLA-DRB1*13:308", "HLA-DRB1*13:309", "HLA-DRB1*13:30", "HLA-DRB1*13:311", "HLA-DRB1*13:312", "HLA-DRB1*13:313", "HLA-DRB1*13:314", "HLA-DRB1*13:315", "HLA-DRB1*13:316", "HLA-DRB1*13:317", "HLA-DRB1*13:318", "HLA-DRB1*13:31", "HLA-DRB1*13:320", "HLA-DRB1*13:321", "HLA-DRB1*13:323", 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"HLA-DRB1*13:84", "HLA-DRB1*13:85", "HLA-DRB1*13:86", "HLA-DRB1*13:87", "HLA-DRB1*13:88", "HLA-DRB1*13:89", "HLA-DRB1*13:90", "HLA-DRB1*13:91", "HLA-DRB1*13:92", "HLA-DRB1*13:93", "HLA-DRB1*13:94", "HLA-DRB1*13:95", "HLA-DRB1*13:96", "HLA-DRB1*13:97", "HLA-DRB1*13:98", "HLA-DRB1*13:99", "HLA-DRB1*14:01", "HLA-DRB1*14:02", "HLA-DRB1*14:03", "HLA-DRB1*14:04", "HLA-DRB1*14:05", "HLA-DRB1*14:06", "HLA-DRB1*14:07", "HLA-DRB1*14:08", "HLA-DRB1*14:09", "HLA-DRB1*14:100", "HLA-DRB1*14:101", "HLA-DRB1*14:102", "HLA-DRB1*14:103", "HLA-DRB1*14:104", "HLA-DRB1*14:105", "HLA-DRB1*14:106", "HLA-DRB1*14:107", "HLA-DRB1*14:108", "HLA-DRB1*14:109", "HLA-DRB1*14:10", "HLA-DRB1*14:110", "HLA-DRB1*14:111", "HLA-DRB1*14:112", "HLA-DRB1*14:113", "HLA-DRB1*14:114", "HLA-DRB1*14:115", "HLA-DRB1*14:116", "HLA-DRB1*14:117", "HLA-DRB1*14:118", "HLA-DRB1*14:119", "HLA-DRB1*14:11", "HLA-DRB1*14:120", "HLA-DRB1*14:121", "HLA-DRB1*14:122", "HLA-DRB1*14:123", "HLA-DRB1*14:124", "HLA-DRB1*14:125", "HLA-DRB1*14:126", "HLA-DRB1*14:127", "HLA-DRB1*14:128", "HLA-DRB1*14:129", "HLA-DRB1*14:12", "HLA-DRB1*14:130", "HLA-DRB1*14:131", "HLA-DRB1*14:132", "HLA-DRB1*14:133", "HLA-DRB1*14:134", "HLA-DRB1*14:135", "HLA-DRB1*14:136", "HLA-DRB1*14:138", "HLA-DRB1*14:139", "HLA-DRB1*14:13", "HLA-DRB1*14:140", "HLA-DRB1*14:141", "HLA-DRB1*14:142", "HLA-DRB1*14:143", "HLA-DRB1*14:144", "HLA-DRB1*14:145", "HLA-DRB1*14:146", "HLA-DRB1*14:147", "HLA-DRB1*14:148", "HLA-DRB1*14:149", "HLA-DRB1*14:14", "HLA-DRB1*14:150", "HLA-DRB1*14:151", "HLA-DRB1*14:153", "HLA-DRB1*14:154", "HLA-DRB1*14:155", "HLA-DRB1*14:156", "HLA-DRB1*14:157", "HLA-DRB1*14:158", "HLA-DRB1*14:159", "HLA-DRB1*14:15", "HLA-DRB1*14:160", "HLA-DRB1*14:161", "HLA-DRB1*14:162", "HLA-DRB1*14:163", "HLA-DRB1*14:164", "HLA-DRB1*14:165", "HLA-DRB1*14:167", "HLA-DRB1*14:168", "HLA-DRB1*14:169", "HLA-DRB1*14:16", "HLA-DRB1*14:170", "HLA-DRB1*14:171", "HLA-DRB1*14:172", "HLA-DRB1*14:173", "HLA-DRB1*14:174", "HLA-DRB1*14:175", "HLA-DRB1*14:176", "HLA-DRB1*14:177", "HLA-DRB1*14:178", "HLA-DRB1*14:179", "HLA-DRB1*14:17", "HLA-DRB1*14:180", "HLA-DRB1*14:181", "HLA-DRB1*14:182", "HLA-DRB1*14:183", "HLA-DRB1*14:184", "HLA-DRB1*14:185", "HLA-DRB1*14:186", "HLA-DRB1*14:187", "HLA-DRB1*14:189", "HLA-DRB1*14:18", "HLA-DRB1*14:190", "HLA-DRB1*14:191", "HLA-DRB1*14:192", "HLA-DRB1*14:193", "HLA-DRB1*14:194", "HLA-DRB1*14:196", "HLA-DRB1*14:198", "HLA-DRB1*14:199", "HLA-DRB1*14:19", "HLA-DRB1*14:200", "HLA-DRB1*14:201", "HLA-DRB1*14:202", "HLA-DRB1*14:203", "HLA-DRB1*14:204", "HLA-DRB1*14:205", "HLA-DRB1*14:206", "HLA-DRB1*14:207", "HLA-DRB1*14:208", "HLA-DRB1*14:209", "HLA-DRB1*14:20", "HLA-DRB1*14:210Q", "HLA-DRB1*14:211", "HLA-DRB1*14:212", "HLA-DRB1*14:213", "HLA-DRB1*14:214", "HLA-DRB1*14:215", "HLA-DRB1*14:216", "HLA-DRB1*14:217", "HLA-DRB1*14:218", "HLA-DRB1*14:219", "HLA-DRB1*14:21", "HLA-DRB1*14:220", "HLA-DRB1*14:221", "HLA-DRB1*14:223", "HLA-DRB1*14:224", "HLA-DRB1*14:225", "HLA-DRB1*14:226", "HLA-DRB1*14:227", "HLA-DRB1*14:228", "HLA-DRB1*14:229", "HLA-DRB1*14:22", "HLA-DRB1*14:230", "HLA-DRB1*14:232", "HLA-DRB1*14:233", "HLA-DRB1*14:234", "HLA-DRB1*14:235", "HLA-DRB1*14:236", "HLA-DRB1*14:237", "HLA-DRB1*14:238", "HLA-DRB1*14:239", "HLA-DRB1*14:23", "HLA-DRB1*14:240", "HLA-DRB1*14:241", "HLA-DRB1*14:242", "HLA-DRB1*14:243", "HLA-DRB1*14:24", "HLA-DRB1*14:25", "HLA-DRB1*14:26", "HLA-DRB1*14:27", "HLA-DRB1*14:28", "HLA-DRB1*14:29", "HLA-DRB1*14:30", "HLA-DRB1*14:31", "HLA-DRB1*14:32", "HLA-DRB1*14:33", "HLA-DRB1*14:34", "HLA-DRB1*14:35", "HLA-DRB1*14:36", "HLA-DRB1*14:37", "HLA-DRB1*14:38", "HLA-DRB1*14:39", "HLA-DRB1*14:40", "HLA-DRB1*14:41", "HLA-DRB1*14:42", "HLA-DRB1*14:43", "HLA-DRB1*14:44", "HLA-DRB1*14:45", "HLA-DRB1*14:46", "HLA-DRB1*14:47", "HLA-DRB1*14:48", "HLA-DRB1*14:49", "HLA-DRB1*14:50", "HLA-DRB1*14:51", "HLA-DRB1*14:52", "HLA-DRB1*14:53", "HLA-DRB1*14:54", "HLA-DRB1*14:55", "HLA-DRB1*14:56", "HLA-DRB1*14:57", "HLA-DRB1*14:58", "HLA-DRB1*14:59", "HLA-DRB1*14:60", "HLA-DRB1*14:61", "HLA-DRB1*14:62", "HLA-DRB1*14:63", "HLA-DRB1*14:64", "HLA-DRB1*14:65", "HLA-DRB1*14:67", "HLA-DRB1*14:68", "HLA-DRB1*14:69", "HLA-DRB1*14:70", "HLA-DRB1*14:71", "HLA-DRB1*14:72", "HLA-DRB1*14:73", "HLA-DRB1*14:74", "HLA-DRB1*14:75", "HLA-DRB1*14:76", "HLA-DRB1*14:77", "HLA-DRB1*14:78", "HLA-DRB1*14:79", "HLA-DRB1*14:80", "HLA-DRB1*14:81", "HLA-DRB1*14:82", "HLA-DRB1*14:83", "HLA-DRB1*14:84", "HLA-DRB1*14:85", "HLA-DRB1*14:86", "HLA-DRB1*14:87", "HLA-DRB1*14:88", "HLA-DRB1*14:89", "HLA-DRB1*14:90", "HLA-DRB1*14:91", "HLA-DRB1*14:93", "HLA-DRB1*14:94", "HLA-DRB1*14:95", "HLA-DRB1*14:96", "HLA-DRB1*14:97", "HLA-DRB1*14:98", "HLA-DRB1*14:99", "HLA-DRB1*15:01", "HLA-DRB1*15:02", "HLA-DRB1*15:03", "HLA-DRB1*15:04", "HLA-DRB1*15:05", "HLA-DRB1*15:06", "HLA-DRB1*15:07", "HLA-DRB1*15:08", "HLA-DRB1*15:09", "HLA-DRB1*15:100", "HLA-DRB1*15:101", "HLA-DRB1*15:102", "HLA-DRB1*15:103", "HLA-DRB1*15:104", "HLA-DRB1*15:105", "HLA-DRB1*15:106", "HLA-DRB1*15:107", "HLA-DRB1*15:108", 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"HLA-DQA1*06:02/DQB1*06:04", "HLA-DQA1*06:02/DQB1*06:05", "HLA-DQA1*06:02/DQB1*06:07", "HLA-DQA1*06:02/DQB1*06:08", "HLA-DQA1*06:02/DQB1*06:09", "HLA-DQA1*06:02/DQB1*06:108", "HLA-DQA1*06:02/DQB1*06:10", "HLA-DQA1*06:02/DQB1*06:110", "HLA-DQA1*06:02/DQB1*06:11", "HLA-DQA1*06:02/DQB1*06:123", "HLA-DQA1*06:02/DQB1*06:126", "HLA-DQA1*06:02/DQB1*06:12", "HLA-DQA1*06:02/DQB1*06:13", "HLA-DQA1*06:02/DQB1*06:140", "HLA-DQA1*06:02/DQB1*06:14", "HLA-DQA1*06:02/DQB1*06:153", "HLA-DQA1*06:02/DQB1*06:15", "HLA-DQA1*06:02/DQB1*06:16", "HLA-DQA1*06:02/DQB1*06:17", "HLA-DQA1*06:02/DQB1*06:18", "HLA-DQA1*06:02/DQB1*06:19", "HLA-DQA1*06:02/DQB1*06:20", "HLA-DQA1*06:02/DQB1*06:214", "HLA-DQA1*06:02/DQB1*06:21", "HLA-DQA1*06:02/DQB1*06:22", "HLA-DQA1*06:02/DQB1*06:23", "HLA-DQA1*06:02/DQB1*06:24", "HLA-DQA1*06:02/DQB1*06:25", "HLA-DQA1*06:02/DQB1*06:27", "HLA-DQA1*06:02/DQB1*06:28", "HLA-DQA1*06:02/DQB1*06:29", "HLA-DQA1*06:02/DQB1*06:30", "HLA-DQA1*06:02/DQB1*06:31", "HLA-DQA1*06:02/DQB1*06:32", "HLA-DQA1*06:02/DQB1*06:33", "HLA-DQA1*06:02/DQB1*06:34", "HLA-DQA1*06:02/DQB1*06:35", "HLA-DQA1*06:02/DQB1*06:36", "HLA-DQA1*06:02/DQB1*06:37", "HLA-DQA1*06:02/DQB1*06:38", "HLA-DQA1*06:02/DQB1*06:39", "HLA-DQA1*06:02/DQB1*06:40", "HLA-DQA1*06:02/DQB1*06:41", "HLA-DQA1*06:02/DQB1*06:42", "HLA-DQA1*06:02/DQB1*06:43", "HLA-DQA1*06:02/DQB1*06:44", "HLA-DQA1*06:02/DQB1*06:48", "HLA-DQA1*06:02/DQB1*06:52"]} diff --git a/modules/local/merge_predictions/main.nf b/modules/local/merge_predictions/main.nf index a08edbb..9a39f4e 100644 --- a/modules/local/merge_predictions/main.nf +++ b/modules/local/merge_predictions/main.nf @@ -2,10 +2,10 @@ process MERGE_PREDICTIONS { label 'process_single' tag "${meta.sample}" - conda "bioconda::mhcgnomes=1.8.4" + conda "bioconda::mhcgnomes=1.8.6" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcgnomes:1.8.4--pyh7cba7a3_0' : - 'quay.io/biocontainers/mhcgnomes:1.8.4--pyh7cba7a3_0' }" + 'https://depot.galaxyproject.org/singularity/mhcgnomes:1.8.6--pyh7cba7a3_0' : + 'biocontainers/mhcgnomes:1.8.6--pyh7cba7a3_0' }" input: tuple val(meta), path(prediction_files) diff --git a/modules/local/merge_predictions/templates/merge_predictions.py b/modules/local/merge_predictions/templates/merge_predictions.py index 37e082c..01e55fe 100644 --- a/modules/local/merge_predictions/templates/merge_predictions.py +++ b/modules/local/merge_predictions/templates/merge_predictions.py @@ -8,6 +8,7 @@ import math import pandas as pd +import mhcgnomes # Create logger object with date and time import logging @@ -124,7 +125,7 @@ def _format_prediction_result(self): self.predictor = 'mhcflurry' return self._format_mhcflurry_prediction() elif 'mhcnuggets' in self.file_path: - self.predictor = 'mhcnuggets' + self.predictor = 'mhcnuggetsii' if 'mhcnuggetsii' in self.file_path else 'mhcnuggets' return self._format_mhcnuggets_prediction() elif 'netmhcpan' in self.file_path: self.predictor = 'netmhcpan' @@ -152,7 +153,7 @@ def _format_mhcflurry_prediction(self) -> pd.DataFrame: df.rename(columns={"peptide": "sequence", "mhcflurry_presentation_percentile": "rank"}, inplace=True) df = df[['sequence', 'allele', 'rank', 'BA']] df["binder"] = df["rank"] <= PredictorBindingThreshold.MHCFLURRY.value - df["predictor"] = "mhcflurry" + df["predictor"] = self.predictor return df @@ -166,7 +167,7 @@ def _format_mhcnuggets_prediction(self) -> pd.DataFrame: df = df[['sequence', 'allele', 'rank', 'BA']] # Use IC50 < 500 as threshold since mhcnuggets provides a different ranking compared to other predictors df["binder"] = df["BA"] >= PredictorBindingThreshold.MHCNUGGETS.value - df["predictor"] = "mhcnuggets" + df["predictor"] = self.predictor return df @@ -195,7 +196,7 @@ def _format_netmhcpan_prediction(self) -> pd.DataFrame: df_pivot = df_long.pivot_table(index=["sequence", "allele"], columns="metric", values="value").reset_index() df_pivot['allele'] = [alleles_dict[int(index.strip("."))] for index in df_pivot['allele']] df_pivot['binder'] = df_pivot['rank'] <= self.threshold - df_pivot['predictor'] = 'netmhcpan' + df_pivot['predictor'] = self.predictor df_pivot.index.name = '' return df_pivot @@ -228,7 +229,7 @@ def _format_netmhciipan_prediction(self) -> pd.DataFrame: df_pivot = df_long.pivot_table(index=["sequence", "allele"], columns="metric", values="value").reset_index() df_pivot['allele'] = [alleles_dict[int(index.strip("."))] for index in df_pivot['allele']] df_pivot['binder'] = df_pivot['rank'] <= PredictorBindingThreshold.NETMHCIIPAN.value - df_pivot['predictor'] = 'netmhciipan' + df_pivot['predictor'] = self.predictor df_pivot.index.name = '' return df_pivot @@ -245,11 +246,13 @@ def main(): output_df.append(result.prediction_df) output_df = pd.concat(output_df) + # Normalize allele names and write to file + output_df['allele'] = output_df['allele'].apply(lambda x : mhcgnomes.parse(x).to_string()) output_df.to_csv(f'{args.prefix}_predictions.tsv', sep='\t', index=False) # Parse versions versions_this_module = {} - versions_this_module["${task.process}"] = Version.get_versions([argparse, pd]) + versions_this_module["${task.process}"] = Version.get_versions([argparse, pd, mhcgnomes]) with open("versions.yml", "w") as f: f.write(Version.format_yaml_like(versions_this_module)) diff --git a/modules/local/mhcflurry.nf b/modules/local/mhcflurry.nf index 50f5db9..991d2c4 100644 --- a/modules/local/mhcflurry.nf +++ b/modules/local/mhcflurry.nf @@ -15,14 +15,14 @@ process MHCFLURRY { output: tuple val(meta), path("*.csv"), emit: predicted - path "versions.yml", emit: versions + path "versions.yml" , emit: versions script: if (meta.mhc_class == "II") { error("MHCflurry prediction of ${meta.sample} is not possible with MHC class II!") } def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: meta.sample + def prefix = task.ext.prefix ?: "${meta.sample}" """ mhcflurry-downloads fetch models_class1_presentation diff --git a/modules/local/mhcnuggets/main.nf b/modules/local/mhcnuggets/main.nf index 73d0649..f941758 100644 --- a/modules/local/mhcnuggets/main.nf +++ b/modules/local/mhcnuggets/main.nf @@ -11,7 +11,7 @@ process MHCNUGGETS { tuple val(meta), path(tsv) output: - tuple val(meta), path("*_predicted_mhcnuggets.csv"), emit: predicted + tuple val(meta), path("*{_predicted_mhcnuggets.csv,_predicted_mhcnuggetsii.csv}"), emit: predicted path "versions.yml" , emit: versions script: @@ -20,7 +20,7 @@ process MHCNUGGETS { stub: def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: meta.sample + def prefix = task.ext.prefix ?: "${meta.sample}" """ touch ${prefix}_predicted_mhcnuggets.tsv diff --git a/modules/local/mhcnuggets/templates/mhcnuggets.py b/modules/local/mhcnuggets/templates/mhcnuggets.py index ea478ca..1c6b1ce 100644 --- a/modules/local/mhcnuggets/templates/mhcnuggets.py +++ b/modules/local/mhcnuggets/templates/mhcnuggets.py @@ -22,7 +22,7 @@ def __init__(self) -> None: self.input = "$tsv" self.prefix = "$task.ext.prefix" if "$task.ext.prefix" != "null" else "$meta.id" self.mhc_class = "$meta.mhc_class" - self.alleles = "$meta.alleles".split(";") + self.alleles = "$meta.alleles_supported".split(";") self.parse_ext_args("$task.ext.args") def parse_ext_args(self, args_string: str) -> None: @@ -87,7 +87,7 @@ def main(): # Predict and load written tsv file predicted_df = [] for allele in args.alleles: - mhcnuggets_allele = 'HLA-'+allele.replace('*','') + mhcnuggets_allele = allele.replace('*','') predict(class_=args.mhc_class, peptides_path = args.input, mhc=mhcnuggets_allele, output=f'{args.prefix}_{allele}.csv', rank_output=True) @@ -97,7 +97,8 @@ def main(): # Append dataframe per allele and write file predicted_df = pd.concat(predicted_df) - predicted_df.to_csv(f'{args.prefix}_predicted_mhcnuggets.csv', index=False) + filename_out = f'{args.prefix}_predicted_mhcnuggets.csv' if args.mhc_class == 'I' else f'{args.prefix}_predicted_mhcnuggetsii.csv' + predicted_df.to_csv(filename_out, index=False) # Parse versions versions_this_module = {} @@ -106,7 +107,7 @@ def main(): f.write(Version.format_yaml_like(versions_this_module)) # No __version__ dunder or similar available, need to hardcode version f.write('mhcnuggets: 2.4.0') - + if __name__ == "__main__": main() diff --git a/modules/local/netmhciipan.nf b/modules/local/netmhciipan.nf index 8cf60c0..98ed50d 100644 --- a/modules/local/netmhciipan.nf +++ b/modules/local/netmhciipan.nf @@ -17,12 +17,13 @@ process NETMHCIIPAN { } def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - // Adjust for netMHCIIpan allele format - def alleles = meta.alleles.tokenize(';').collect { - it.contains('DRB') ? - it.replace('*', '_').replace(':', '') : - ('HLA-' + it.replace('*', '').replace(':', '')) - }.join(',') + // Adjust for netMHCIIpan allele format (e.g. DRB1_0101, HLA-DPA10103-DPB10101) + def alleles = meta.alleles_supported.tokenize(';') + .collect { + it.contains('DRB') ? + it.replace('*', '_').replace(':', '').replace('HLA-', '') : + it.replace('*', '').replace(':', '').replace('/','-') + }.join(',') """ netmhciipan/netMHCIIpan \ diff --git a/modules/local/netmhcpan.nf b/modules/local/netmhcpan.nf index 55cbb44..8fa90e1 100644 --- a/modules/local/netmhcpan.nf +++ b/modules/local/netmhcpan.nf @@ -17,8 +17,7 @@ process NETMHCPAN { } def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: meta.sample - // A*01:217 to HLA-A01:217 for meta.alleles: Add HLA- to the allele names and strip the *. - def alleles = meta.alleles.tokenize(';').collect { 'HLA-' + it.replace('*', '') }.join(',') + def alleles = meta.alleles_supported.tokenize(';').collect { it.replace('*', '') }.join(',') """ netmhcpan/netMHCpan \ diff --git a/modules/local/prepare_prediction_input/main.nf b/modules/local/prepare_prediction_input/main.nf index 92e2b60..49531d2 100644 --- a/modules/local/prepare_prediction_input/main.nf +++ b/modules/local/prepare_prediction_input/main.nf @@ -2,20 +2,20 @@ process PREPARE_PREDICTION_INPUT { label 'process_single' tag "${meta.sample}" - conda "bioconda::mhcgnomes=1.8.4" + conda "bioconda::mhcgnomes=1.8.6" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcgnomes:1.8.4--pyh7cba7a3_0' : - 'quay.io/biocontainers/mhcgnomes:1.8.4--pyh7cba7a3_0' }" + 'https://depot.galaxyproject.org/singularity/mhcgnomes:1.8.6--pyh7cba7a3_0' : + 'biocontainers/mhcgnomes:1.8.6--pyh7cba7a3_0' }" input: tuple val(meta), path(tsv) + path(supported_alleles_json) output: - tuple val(meta), path("*.{csv,tsv}"), emit: prepared - path "versions.yml", emit: versions + tuple val(meta), path("*.json"), path("*.{csv,tsv}"), emit: prepared + path "versions.yml" , emit: versions script: - template "prepare_prediction_input.py" stub: diff --git a/modules/local/prepare_prediction_input/templates/prepare_prediction_input.py b/modules/local/prepare_prediction_input/templates/prepare_prediction_input.py index ebd1144..e9d6d58 100644 --- a/modules/local/prepare_prediction_input/templates/prepare_prediction_input.py +++ b/modules/local/prepare_prediction_input/templates/prepare_prediction_input.py @@ -4,8 +4,10 @@ import shlex from enum import Enum import logging +import json import pandas as pd +import mhcgnomes logging.basicConfig( level=logging.INFO, @@ -37,14 +39,16 @@ class Arguments: def __init__(self) -> None: self.input = "$tsv" + self.supported_alleles_json = "$supported_alleles_json" self.prefix = "$task.ext.prefix" if "$task.ext.prefix" != "null" else "$meta.id" self.mhc_class = "$meta.mhc_class" - self.alleles = "$meta.alleles".split(";") - self.tools = "$params.tools" + self.alleles = "$meta.alleles" + self.tools = "$params.tools".split(',') self.min_peptide_length_classI = int("$params.min_peptide_length_classI") self.max_peptide_length_classI = int("$params.max_peptide_length_classI") self.min_peptide_length_classII = int("$params.min_peptide_length_classII") self.max_peptide_length_classII = int("$params.max_peptide_length_classII") + self.peptide_col_name = "sequence" self.parse_ext_args("$task.ext.args") def parse_ext_args(self, args_string: str) -> None: @@ -100,52 +104,121 @@ def format_yaml_like(data: dict, indent: int = 0) -> str: yaml_str += f"{spaces}{key}: {value}\\n" return yaml_str + +class Utils: + def parse_alleles(allele_str: str) -> str: + """ + Function that parses optional txt allele input and + normalizes alleles using mhcgnomes + Args: + alleles (str): File path (one allele per line) or string in required format ("Allele1;Allele2;..") + + Returns: + alleles_normalized: mhcgnomes-normalized allele string in format "Allele1;Allele2;.." + """ + if allele_str.endswith(('.txt','.csv','.tsv')): + with open(allele_str, 'r') as f: + alleles = [line.strip() for line in f.readlines()] + else: + alleles = allele_str.split(";") + alleles_normalized = [mhcgnomes.parse(allele).to_string() for allele in alleles] + + return alleles_normalized + + def keep_supported_alleles(allele_ls: list, tool: str, supported_alleles_tool: dict) -> list: + """ + Function that filters out unsupported alleles of predictor for a given MHC class + Args: + allele_ls (list): List of alleles in mhcgnomes-normalized format + tool (str): Name of predictor tool + supported_alleles (dict): Dictionary with supported alleles or predictor + + Returns: + tool_allele_input: List of supported alleles for the given tool + """ + tool_allele_input = [allele for allele in allele_ls if allele in supported_alleles_tool] + if len(tool_allele_input) == 0: + logging.warning(f"No supported alleles for {tool} found. Aborting..") + elif len(tool_allele_input) < len(allele_ls): + logging.warning(f"Provided alleles {allele_ls}, but only {tool_allele_input} are supported by {tool}. Continuing with supported alleles..") + + return tool_allele_input + + def main(): args = Arguments() + ### DEBUGGING INPUT + #args.input = '/mnt/volume/data/epitopeprediction/peptides.tsv' + #args.supported_alleles_json = '/mnt/volume/dev/mhcgnomes/supported_alleles.json' + #args.mhc_class = 'I' + #args.alleles='/mnt/volume/dev/epitopeprediction-2/modules/local/check_supported_alleles/templates/test_alleles.txt' + #args.tools = ['mhcflurry', 'mhcnuggets', 'mhcnuggetsii', 'netmhcpan','netmhciipan'] + #args.prefix = "test" + #args.min_peptide_length_classI = 8 + #args.max_peptide_length_classI = 12 + #args.min_peptide_length_classII = 12 + #args.max_peptide_length_classII = 25 + #args.peptide_col_name = "sequence" + ### + + # Parse alleles to uniform format + alleles_normalized = Utils.parse_alleles(args.alleles) + supported_alleles_dict = json.load(open(args.supported_alleles_json)) + # Filter alleles based on supported alleles for each tool and write to json + tools_allele_input = {} + for tool in args.tools: + tool_allele_input = Utils.keep_supported_alleles(alleles_normalized, tool, supported_alleles_dict[tool]) + tools_allele_input[tool] = ';'.join(tool_allele_input) + with open(f"{args.prefix}_allele_input.json", "w") as f: + json.dump(tools_allele_input, f) + + # Parse input file to desired format of tools df_input = pd.read_csv(args.input, sep="\t") - logging.info(f"Reading in file with {len(df_input)} peptides..") + logging.info(f"Read file with {len(df_input)} peptides.") # Filter peptides based on user-defined length if args.mhc_class == "I": - df = df_input[df_input["sequence"].str.len().between(args.min_peptide_length_classI, args.max_peptide_length_classI)] + df = df_input[df_input[args.peptide_col_name].str.len().between(args.min_peptide_length_classI, args.max_peptide_length_classI)] else: - df = df_input[df_input["sequence"].str.len().between(args.min_peptide_length_classII, args.max_peptide_length_classII)] + df = df_input[df_input[args.peptide_col_name].str.len().between(args.min_peptide_length_classII, args.max_peptide_length_classII)] if len(df) == 0: raise ValueError("No peptides left after applying length filters! Aborting..") # Filter peptides based on tool length boundaries and adjust input format if "mhcflurry" in args.tools and args.mhc_class == "I": - df_mhcflurry = df[df["sequence"].str.len().between(MinLength.MHCFLURRY.value, MaxLength.MHCFLURRY.value)] - logging.info(f"Input for NetMHCpan detected. Preparing {len(df_mhcflurry)} peptides for prediction..") + df_mhcflurry = df[df[args.peptide_col_name].str.len().between(MinLength.MHCFLURRY.value, MaxLength.MHCFLURRY.value)] + logging.info(f"Input for MHCflurry detected. Preparing {len(df_mhcflurry)} peptides for prediction..") # Get every combination of sequence and allele and write them to csv with columns sequence and allele - df_mhcflurry['allele'] = [args.alleles] * len(df_mhcflurry) + df_mhcflurry['allele'] = [tools_allele_input['mhcflurry'].split(';')] * len(df_mhcflurry) df_mhcflurry = df_mhcflurry.explode('allele').reset_index(drop=True) - df_mhcflurry.rename(columns={"sequence": "peptide"}, inplace=True) + df_mhcflurry.rename(columns={args.peptide_col_name: "peptide"}, inplace=True) df_mhcflurry[['peptide','allele']].to_csv(f'{args.prefix}_mhcflurry_input.csv', index=False) - if "mhcnuggets" in args.tools: - if args.mhc_class == "I": - df_mhcnuggets = df[df["sequence"].str.len().between(MinLength.MHCNUGGETS.value, MaxLength.MHCNUGGETS_CLASSI.value)] - else: - df_mhcnuggets = df[df["sequence"].str.len().between(MinLength.MHCNUGGETS.value, MaxLength.MHCNUGGETS_CLASSII.value)] + if "mhcnuggets" in args.tools and args.mhc_class == "I": + df_mhcnuggets = df[df[args.peptide_col_name].str.len().between(MinLength.MHCNUGGETS.value, MaxLength.MHCNUGGETS_CLASSI.value)] logging.info(f"Input for MHCnuggets detected. Preparing {len(df_mhcnuggets)} peptides for prediction..") df_mhcnuggets[['sequence']].to_csv(f'{args.prefix}_mhcnuggets_input.tsv', sep="\t", header=False, index=False) - if "netmhcpan" in args.tools and args.mhc_class == "I": - df_netmhcpan = df[df["sequence"].str.len().between(MinLength.NETMHCPAN.value, MaxLength.NETMHCPAN.value)] + if "mhcnuggetsii" in args.tools and args.mhc_class == "II": + df_mhcnuggets_ii = df[df[args.peptide_col_name].str.len().between(MinLength.MHCNUGGETS.value, MaxLength.MHCNUGGETS_CLASSII.value)] + logging.info(f"Input for MHCnuggets II detected. Preparing {len(df_mhcnuggets_ii)} peptides for prediction..") + df_mhcnuggets_ii[['sequence']].to_csv(f'{args.prefix}_mhcnuggetsii_input.tsv', sep="\t", header=False, index=False) + + if "netmhcpan-4.1" in args.tools and args.mhc_class == "I": + df_netmhcpan = df[df[args.peptide_col_name].str.len().between(MinLength.NETMHCPAN.value, MaxLength.NETMHCPAN.value)] logging.info(f"Input for NetMHCpan detected. Preparing {len(df_netmhcpan)} peptides for prediction..") df_netmhcpan[['sequence']].to_csv(f'{args.prefix}_netmhcpan_input.tsv', sep="\t", header=False, index=False) - elif "netmhciipan" in args.tools and args.mhc_class == "II": - df_netmhciipan = df[df["sequence"].str.len().between(MinLength.NETMHCIIPAN.value, MaxLength.NETMHCIIPAN.value)] - logging.info(f"Input for NetMHCpan detected. Preparing {len(df_netmhciipan)} peptides for prediction..") + elif "netmhciipan-4.3" in args.tools and args.mhc_class == "II": + df_netmhciipan = df[df[args.peptide_col_name].str.len().between(MinLength.NETMHCIIPAN.value, MaxLength.NETMHCIIPAN.value)] + logging.info(f"Input for NetMHCIIpan detected. Preparing {len(df_netmhciipan)} peptides for prediction..") df_netmhciipan[['sequence']].to_csv(f'{args.prefix}_netmhciipan_input.tsv', sep="\t", header=False, index=False) # Parse versions versions_this_module = {} - versions_this_module["${task.process}"] = Version.get_versions([argparse, pd]) + versions_this_module["${task.process}"] = Version.get_versions([argparse, pd, mhcgnomes]) with open("versions.yml", "w") as f: f.write(Version.format_yaml_like(versions_this_module)) diff --git a/subworkflows/local/mhc_binding_prediction.nf b/subworkflows/local/mhc_binding_prediction.nf index 0eb1ac6..6ce3ea1 100755 --- a/subworkflows/local/mhc_binding_prediction.nf +++ b/subworkflows/local/mhc_binding_prediction.nf @@ -1,13 +1,11 @@ -// -// Check input samplesheet and get read channels -// include { PREPARE_PREDICTION_INPUT } from '../../modules/local/prepare_prediction_input/main' include { SYFPEITHI } from '../../modules/local/syfpeithi' include { MHCFLURRY } from '../../modules/local/mhcflurry' -include { MHCNUGGETS } from '../../modules/local/mhcnuggets' +include { MHCNUGGETS; + MHCNUGGETS as MHCNUGGETSII} from '../../modules/local/mhcnuggets' include { NETMHCPAN } from '../../modules/local/netmhcpan' include { NETMHCIIPAN } from '../../modules/local/netmhciipan' -include { parse_netmhc_params } from '../../subworkflows/local/utils_nfcore_epitopeprediction_pipeline' +include { json2map; parse_netmhc_params } from '../../subworkflows/local/utils_nfcore_epitopeprediction_pipeline' include { EXTERNAL_TOOLS_IMPORT as NETMHCPAN_IMPORT; EXTERNAL_TOOLS_IMPORT as NETMHCIIPAN_IMPORT} from '../../modules/local/external_tools_import' include { MERGE_PREDICTIONS } from '../../modules/local/merge_predictions/main' @@ -15,38 +13,32 @@ include { MERGE_PREDICTIONS } from '../../modules/local/merge_predictions/main' workflow MHC_BINDING_PREDICTION { take: ch_peptides + supported_alleles_json main: ch_versions = Channel.empty() ch_binding_predictors_out = Channel.empty() - //TODO: Add //"pattern": "^(syfpeithi|mhcnuggets|mhcflurry|netmhcpan|netmhciipan)(,(syfpeithi|mhcnuggets|mhcflurry|netmhcpan|netmhciipan)){0,4}$", - // to nextflow_schema.json once this subworkflow is completed - //TODO: Parse input alleles file to meta.alleles - //prepare the input file - PREPARE_PREDICTION_INPUT( ch_peptides ) + PREPARE_PREDICTION_INPUT( ch_peptides, supported_alleles_json) .prepared .transpose() .branch { - meta, file -> - syfpeithi : file.name.contains('syfpeithi') - return [meta, file] - mhcflurry : file.name.contains('mhcflurry') - return [meta, file] - mhcnuggets : file.name.contains('mhcnuggets') - return [meta, file] - netmhcpan: file.name.contains('netmhcpan') - return [meta, file] - netmhciipan: file.name.contains('netmhciipan') - return [meta, file] + meta, json, file -> + def allele_input_dict = json2map(json) + mhcflurry : (file.name.contains('mhcflurry_input') && allele_input_dict['mhcflurry']) + return [meta + [alleles_supported: allele_input_dict['mhcflurry']], file] + mhcnuggets : (file.name.contains('mhcnuggets_input') && allele_input_dict['mhcnuggets']) + return [meta + [alleles_supported: allele_input_dict['mhcnuggets']], file] + mhcnuggetsii : (file.name.contains('mhcnuggetsii_input') && allele_input_dict['mhcnuggetsii']) + return [meta + [alleles_supported: allele_input_dict['mhcnuggetsii']], file] + netmhcpan: (file.name.contains('netmhcpan_input') && allele_input_dict['netmhcpan-4.1']) + return [meta + [alleles_supported: allele_input_dict['netmhcpan-4.1']], file] + netmhciipan: (file.name.contains('netmhciipan_input') && allele_input_dict['netmhciipan-4.3']) + return [meta + [alleles_supported: allele_input_dict['netmhciipan-4.3']], file] } .set{ ch_prediction_input } - SYFPEITHI ( ch_prediction_input.syfpeithi ) - ch_versions = ch_versions.mix(SYFPEITHI.out.versions) - ch_binding_predictors_out = ch_binding_predictors_out.mix(SYFPEITHI.out.predicted) - MHCFLURRY ( ch_prediction_input.mhcflurry ) ch_versions = ch_versions.mix(MHCFLURRY.out.versions) ch_binding_predictors_out = ch_binding_predictors_out.mix(MHCFLURRY.out.predicted) @@ -55,6 +47,10 @@ workflow MHC_BINDING_PREDICTION { ch_versions = ch_versions.mix(MHCNUGGETS.out.versions) ch_binding_predictors_out = ch_binding_predictors_out.mix(MHCNUGGETS.out.predicted) + MHCNUGGETSII ( ch_prediction_input.mhcnuggetsii ) + ch_versions = ch_versions.mix(MHCNUGGETSII.out.versions) + ch_binding_predictors_out = ch_binding_predictors_out.mix(MHCNUGGETSII.out.predicted) + if ( "netmhcpan-4.1" in params.tools.tokenize(",") ) { //TODO: Refactor to support only one netmhc version @@ -77,7 +73,7 @@ workflow MHC_BINDING_PREDICTION { ch_binding_predictors_out = ch_binding_predictors_out.mix(NETMHCIIPAN.out.predicted) } - MERGE_PREDICTIONS( ch_binding_predictors_out.groupTuple() ) + MERGE_PREDICTIONS( ch_binding_predictors_out.map {meta, file -> [meta.subMap('sample','alleles','mhc_class','input_type'), file] }.groupTuple()) ch_versions = ch_versions.mix(MERGE_PREDICTIONS.out.versions) emit: diff --git a/subworkflows/local/utils_nfcore_epitopeprediction_pipeline/main.nf b/subworkflows/local/utils_nfcore_epitopeprediction_pipeline/main.nf index 1062872..49d9a82 100644 --- a/subworkflows/local/utils_nfcore_epitopeprediction_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_epitopeprediction_pipeline/main.nf @@ -152,7 +152,7 @@ def validate_tools_param() { // 'netmhc_darwin-4.0', 'netmhcpan_darwin-4.0', 'netmhcpan_darwin-4.1', 'netmhciipan_darwin-4.1' //] valid_tools = [ - 'syfpeithi', 'mhcnuggets', 'mhcflurry','netmhcpan-4.1', 'netmhciipan-4.3' + 'syfpeithi', 'mhcnuggets', 'mhcnuggetsii', 'mhcflurry','netmhcpan-4.1', 'netmhciipan-4.3' ] tools = params.tools.tokenize(',') @@ -198,6 +198,13 @@ def parse_netmhc_params(tool_name, tool_version) { } } +// Groovy function to parse JSON and return a map +def json2map(jsonString) { + def jsonSlurper = new groovy.json.JsonSlurper() + def parsedJson = jsonSlurper.parse(file(jsonString, checkIfExists: true)) + return parsedJson +} + // // Validate channels from input samplesheet // diff --git a/workflows/epitopeprediction.nf b/workflows/epitopeprediction.nf index 9486957..83795e2 100644 --- a/workflows/epitopeprediction.nf +++ b/workflows/epitopeprediction.nf @@ -106,6 +106,9 @@ workflow EPITOPEPREDICTION { ch_multiqc_files = Channel.empty() ch_nonfree_paths = Channel.empty() + // Load supported alleles file + supported_alleles_json = file("$projectDir/assets/supported_alleles.json", checkIfExists: true) + // Load samplesheet and branch channels based on input type samplesheet .branch { meta, filename -> @@ -343,7 +346,7 @@ workflow EPITOPEPREDICTION { //MERGE_JSON_MULTI( ch_json_reports.multi ) //ch_versions = ch_versions.mix( MERGE_JSON_MULTI.out.versions ) - MHC_BINDING_PREDICTION( ch_samples_uncompressed.peptide ) + MHC_BINDING_PREDICTION( ch_samples_uncompressed.peptide, supported_alleles_json ) ch_versions = ch_versions.mix(MHC_BINDING_PREDICTION.out.versions) ch_predicted_peptides = MHC_BINDING_PREDICTION.out.predicted