def tmbed(**kwargs) -> Dict[str, Any]: ''' Protocol extracts membrane residues from "embeddings_file". Embeddings must have been generated with ProtT5-XL-U50. ''' check_required(kwargs, ['embeddings_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for file in TmbedAnnotationExtractor.necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file(model='tmbed', file=file) tmbed_extractor = TmbedAnnotationExtractor(**result_kwargs) # Try to create final file (if this fails, now is better than later) membrane_residues_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'membrane_residues_predictions_file', extension='.fasta') result_kwargs['membrane_residues_predictions_file'] = membrane_residues_predictions_file_path tmbed_sequences = [] with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): embedding = np.array(embedding_file[protein_sequence.id]) # Add batch dimension (until we support batch processing) embedding = embedding[None, ] # Sequence lengths (only a single sequence for now) lengths = [len(protein_sequence.seq)] annotations = tmbed_extractor.get_membrane_residues(embedding, lengths) # Gratuitous loop (only a single item for now) # Needs to be changed for batch mode to deepcopy different protein sequences for annotation in annotations: tmbed_sequence = deepcopy(protein_sequence) tmbed_sequence.seq = Seq(convert_list_of_enum_to_string(annotation.membrane_residues)) tmbed_sequences.append(tmbed_sequence) # Write file write_fasta_file(tmbed_sequences, membrane_residues_predictions_file_path) return result_kwargs
def light_attention(model, **kwargs) -> Dict[str, Any]: """ Protocol extracts subcellular locationfrom "embeddings_file". Embeddings can be generated with ProtBert. :param model: either "la_protbert" or "la_prott5". Used to download files """ check_required( kwargs, ['embeddings_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for file in LightAttentionAnnotationExtractor.necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file(model=model, file=file) annotation_extractor = LightAttentionAnnotationExtractor(**result_kwargs) # mapping file will be needed for protein-wide annotations mapping_file = read_csv(result_kwargs['mapping_file'], index_col=0) # Try to create final files (if this fails, now is better than later per_sequence_predictions_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'per_sequence_predictions_file', extension='.csv') result_kwargs[ 'per_sequence_predictions_file'] = per_sequence_predictions_file_path with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta( result_kwargs['remapped_sequences_file']): embedding = np.array(embedding_file[protein_sequence.id]) annotations = annotation_extractor.get_subcellular_location( embedding) # Per-sequence annotations, e.g. subcell loc & membrane boundness mapping_file.at[ protein_sequence.id, 'subcellular_location'] = annotations.localization.value mapping_file.at[protein_sequence.id, 'membrane_or_soluble'] = annotations.membrane.value # Write files mapping_file.to_csv(per_sequence_predictions_file_path) return result_kwargs
def prott5cons(model: str, **kwargs) -> Dict[str, Any]: """ Protocol extracts conservation from "embeddings_file". Embeddings can only be generated with ProtT5-XL-U50. :param model: "t5_xl_u50_conservation". Used to download files """ check_required(kwargs, ['embeddings_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for file in ProtT5consAnnotationExtractor.necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file(model=model, file=file) annotation_extractor = ProtT5consAnnotationExtractor(**result_kwargs) # mapping file will be needed for protein-wide annotations mapping_file = read_mapping_file(result_kwargs["mapping_file"]) # Try to create final files (if this fails, now is better than later conservation_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'conservation_predictions_file', extension='.fasta') result_kwargs['conservation_predictions_file'] = conservation_predictions_file_path cons_sequences = list() with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): embedding = np.array(embedding_file[protein_sequence.id]) annotations = annotation_extractor.get_conservation(embedding) cons_sequence = deepcopy(protein_sequence) cons_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.conservation)) cons_sequences.append(cons_sequence) # Write files write_fasta_file(cons_sequences, conservation_predictions_file_path) return result_kwargs
def unsupervised(**kwargs) -> Dict[str, Any]: check_required(kwargs, [ 'reference_embeddings_file', 'reference_annotations_file', 'reduced_embeddings_file' ]) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Try to create final files (if this fails, now is better than later transferred_annotations_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'transferred_annotations_file', extension='.csv') # Read the reference annotations and reference embeddings # The reference annotations file must be CSV containing two columns & headers like: # identifier,label # ** identifier doesn't need to be unique ** reference_annotations_file = read_csv( result_kwargs['reference_annotations_file']) # If reference annotations contain nans (either in label or identifier) throw an error! # https://github.com/sacdallago/bio_embeddings/issues/58 # https://datatofish.com/check-nan-pandas-dataframe/ if reference_annotations_file[['identifier', 'label']].isnull().values.any(): raise InvalidAnnotationFileError( "Your annotation file contains NaN values in either identifier or label columns.\n" "Please remove these and run the pipeline again.") # Save a copy of the annotation file with only necessary cols cols input_reference_annotations_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'input_reference_annotations_file', extension='.csv') reference_annotations_file.to_csv(input_reference_annotations_file_path, index=False) result_kwargs[ 'input_reference_annotations_file'] = input_reference_annotations_file_path # Starting from here order is super important! reference_identifiers = reference_annotations_file['identifier'].unique() reference_identifiers.sort() reference_embeddings = list() # Save a copy of the reference embeddings file with only necessary embeddings input_reference_embeddings_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'input_reference_embeddings_file', extension='.h5') result_kwargs[ 'input_reference_embeddings_file'] = input_reference_embeddings_file_path # Only read in embeddings for annotated sequences! This will save RAM/GPU_RAM. with h5py.File(result_kwargs['reference_embeddings_file'], 'r') as reference_embeddings_file: # Sanity check: check that all identifiers in reference_annotation_file are present as embeddings unembedded_identifiers = set(reference_identifiers) - set( reference_embeddings_file.keys()) if len(unembedded_identifiers) > 0: raise UnrecognizedEmbeddingError( "Your reference_annotations_file includes identifiers for which " "no embedding can be found in your reference_embeddings_file.\n" "We require the set of identifiers in the reference_annotations_file " "to be a equal or a subset of the embeddings present in the " "reference_embeddings_file.\n" "To fix this issue, you can use the " "bio_embeddings.utilities.remove_identifiers_from_annotations_file " "function (see notebooks). " "The faulty identifiers are:\n['" + "','".join(unembedded_identifiers) + "']") with h5py.File(result_kwargs['input_reference_embeddings_file'], 'w') as input_reference_embeddings_file: for identifier in reference_identifiers: current_embedding = np.array( reference_embeddings_file[identifier]) reference_embeddings.append(current_embedding) input_reference_embeddings_file.create_dataset( identifier, data=current_embedding) # mapping file will be needed to transfer annotations mapping_file = read_csv(result_kwargs['mapping_file'], index_col=0) mapping_file.index = mapping_file.index.map(str) # Important to have consistent ordering! target_identifiers = mapping_file.index.values target_identifiers.sort() target_embeddings = list() with h5py.File(result_kwargs['reduced_embeddings_file'], 'r') as reduced_embeddings_file: for identifier in target_identifiers: target_embeddings.append( np.array(reduced_embeddings_file[identifier])) result_kwargs['n_jobs'] = result_kwargs.get('n_jobs', 1) result_kwargs['metric'] = result_kwargs.get('metric', 'euclidean') pairwise_distances = _pairwise_distances(target_embeddings, reference_embeddings, metric=result_kwargs['metric'], n_jobs=result_kwargs['n_jobs']) result_kwargs['keep_pairwise_distances_matrix_file'] = result_kwargs.get( 'keep_pairwise_distances_matrix_file', False) if result_kwargs['keep_pairwise_distances_matrix_file']: pairwise_distances_matrix_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'pairwise_distances_matrix_file', extension='.csv') pairwise_distances_matrix_file = DataFrame( pairwise_distances, index=target_identifiers, columns=reference_identifiers) pairwise_distances_matrix_file.to_csv( pairwise_distances_matrix_file_path, index=True) result_kwargs[ 'pairwise_distances_matrix_file'] = pairwise_distances_matrix_file_path # transfer & store annotations result_kwargs['k_nearest_neighbours'] = result_kwargs.get( 'k_nearest_neighbours', 1) k_nn_indices, k_nn_distances = get_k_nearest_neighbours( pairwise_distances, result_kwargs['k_nearest_neighbours']) k_nn_identifiers = list( map(reference_identifiers.__getitem__, k_nn_indices)) k_nn_annotations = list() for row in k_nn_identifiers: k_nn_annotations.append([ ";".join(reference_annotations_file[ reference_annotations_file['identifier'] == identifier] ['label'].values) for identifier in row ]) # At this stage I have: nxk list of identifiers (strings), nxk indices (ints), nxk distances (floats), # nxk annotations # Now I need to expand the lists into a table and store the table into a CSV k_nn_identifiers_df = DataFrame( k_nn_identifiers, columns=[ f"k_nn_{i+1}_identifier" for i in range(len(k_nn_identifiers[0])) ]) k_nn_distances_df = DataFrame(k_nn_distances, columns=[ f"k_nn_{i+1}_distance" for i in range(len(k_nn_distances[0])) ]) k_nn_annotations_df = DataFrame( k_nn_annotations, columns=[ f"k_nn_{i+1}_annotations" for i in range(len(k_nn_annotations[0])) ]) transferred_annotations_dataframe = concatenate_dataframe( [k_nn_identifiers_df, k_nn_distances_df, k_nn_annotations_df], axis=1) transferred_annotations_dataframe.index = target_identifiers # At this stage we would like to aggregate all k_nn_XX_annotations into one column # - A row in the k_nn_annotations matrix is string with X annotations (e.g. ["A;B", "A;C", "D"]) # - Each annotation in the string is separated by a ";" # Thus: # 1. Join all strings in a row separating them with ";" (aka ["A;B", "C"] --> "A;B;A;C;D") # 2. Split joined string into separate annotations using split(";") (aka "A;B;A;C;D" --> ["A","B","A","C","D"]) # 3. Take a unique set of annotations by using set(*) (aka ["A","B","A","C","D"] --> set{"A","B","C","D"}) # 4. Join the new unique set of annotations using ";" (aka set{"A","B","C","D"}) --> "A;B;C;D") transferred_annotations_dataframe['transferred_annotations'] = [ ";".join(set(";".join(k_nn_row).split(";"))) for k_nn_row in k_nn_annotations ] # Merge with mapping file! Get also original ids! transferred_annotations_dataframe = mapping_file.join( transferred_annotations_dataframe) transferred_annotations_dataframe.to_csv(transferred_annotations_file_path, index=True) result_kwargs[ 'transferred_annotations_file'] = transferred_annotations_file_path return result_kwargs
def predict_annotations_using_basic_models(model, **kwargs) -> Dict[str, Any]: """ Protocol extracts secondary structure (DSSP3 and DSSP8), disorder, subcellular location and membrane boundness from "embeddings_file". Embeddings can either be generated with SeqVec or ProtBert. SeqVec models are used in this publication: https://doi.org/10.1186/s12859-019-3220-8 ProtTrans models are used in this publication: https://doi.org/10.1101/2020.07.12.199554 :param model: either "bert_from_publication" or "seqvec_from_publication". Used to download files """ check_required( kwargs, ['embeddings_file', 'mapping_file', 'remapped_sequences_file']) necessary_files = [ 'secondary_structure_checkpoint_file', 'subcellular_location_checkpoint_file' ] result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for file in necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file( model=f'{model}_annotations_extractors', file=file) annotation_extractor = BasicAnnotationExtractor(model, **result_kwargs) # mapping file will be needed for protein-wide annotations mapping_file = read_csv(result_kwargs['mapping_file'], index_col=0) # Try to create final files (if this fails, now is better than later DSSP3_predictions_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP3_predictions_file', extension='.fasta') result_kwargs['DSSP3_predictions_file'] = DSSP3_predictions_file_path DSSP8_predictions_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP8_predictions_file', extension='.fasta') result_kwargs['DSSP8_predictions_file'] = DSSP8_predictions_file_path disorder_predictions_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'disorder_predictions_file', extension='.fasta') result_kwargs['disorder_predictions_file'] = disorder_predictions_file_path per_sequence_predictions_file_path = file_manager.create_file( result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'per_sequence_predictions_file', extension='.csv') result_kwargs[ 'per_sequence_predictions_file'] = per_sequence_predictions_file_path # Create sequence containers DSSP3_sequences = list() DSSP8_sequences = list() disorder_sequences = list() with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta( result_kwargs['remapped_sequences_file']): # Per-AA annotations: DSSP3, DSSP8 and disorder embedding = np.array(embedding_file[protein_sequence.id]) annotations = annotation_extractor.get_annotations(embedding) DSSP3_sequence = deepcopy(protein_sequence) DSSP3_sequence.seq = Seq( convert_list_of_enum_to_string(annotations.DSSP3)) DSSP3_sequences.append(DSSP3_sequence) DSSP8_sequence = deepcopy(protein_sequence) DSSP8_sequence.seq = Seq( convert_list_of_enum_to_string(annotations.DSSP8)) DSSP8_sequences.append(DSSP8_sequence) disorder_sequence = deepcopy(protein_sequence) disorder_sequence.seq = Seq( convert_list_of_enum_to_string(annotations.disorder)) disorder_sequences.append(disorder_sequence) # Per-sequence annotations, e.g. subcell loc & membrane boundness mapping_file.at[ protein_sequence.id, 'subcellular_location'] = annotations.localization.value mapping_file.at[protein_sequence.id, 'membrane_or_soluble'] = annotations.membrane.value # Write files mapping_file.to_csv(per_sequence_predictions_file_path) write_fasta_file(DSSP3_sequences, DSSP3_predictions_file_path) write_fasta_file(DSSP8_sequences, DSSP8_predictions_file_path) write_fasta_file(disorder_sequences, disorder_predictions_file_path) return result_kwargs
def predict_annotations_using_basic_models(model: str, **kwargs) -> Dict[str, Any]: """ Protocol extracts secondary structure (DSSP3 and DSSP8), disorder, subcellular location and membrane boundness from "embeddings_file". Embeddings can either be generated with SeqVec or ProtBert. SeqVec models are used in this publication: https://doi.org/10.1186/s12859-019-3220-8 ProtTrans models are used in this publication: https://doi.org/10.1101/2020.07.12.199554 :param model: either "bert_from_publication" or "seqvec_from_publication". Used to download files """ check_required(kwargs, ['embeddings_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) annotation_extractor = BasicAnnotationExtractor(model, **result_kwargs) # mapping file will be needed for protein-wide annotations mapping_file = read_mapping_file(result_kwargs["mapping_file"]) # Try to create final files (if this fails, now is better than later) DSSP3_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP3_predictions_file', extension='.fasta') result_kwargs['DSSP3_predictions_file'] = DSSP3_predictions_file_path DSSP8_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP8_predictions_file', extension='.fasta') result_kwargs['DSSP8_predictions_file'] = DSSP8_predictions_file_path disorder_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'disorder_predictions_file', extension='.fasta') result_kwargs['disorder_predictions_file'] = disorder_predictions_file_path per_sequence_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'per_sequence_predictions_file', extension='.csv') result_kwargs['per_sequence_predictions_file'] = per_sequence_predictions_file_path if 'get_activations' in kwargs and kwargs['get_activations']: DSSP3_raw_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP3_raw_predictions_file', extension='.csv') result_kwargs['DSSP3_raw_predictions_file'] = DSSP3_raw_predictions_file_path DSSP8_raw_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'DSSP8_raw_predictions_file', extension='.csv') result_kwargs['DSSP8_raw_predictions_file'] = DSSP8_raw_predictions_file_path disorder_raw_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'disorder_raw_predictions_file', extension='.csv') result_kwargs['disorder_raw_predictions_file'] = disorder_raw_predictions_file_path # Create sequence containers DSSP3_sequences = list() DSSP8_sequences = list() disorder_sequences = list() DSSP3_raw = [] DSSP8_raw = [] disorder_raw = [] with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): # Per-AA annotations: DSSP3, DSSP8 and disorder embedding = np.array(embedding_file[protein_sequence.id]) annotations = annotation_extractor.get_annotations(embedding) DSSP3_sequence = deepcopy(protein_sequence) DSSP3_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.DSSP3)) DSSP3_sequences.append(DSSP3_sequence) DSSP3_raw_df = DataFrame(annotations.DSSP3_raw[:, :, 0].detach().cpu().numpy().transpose(), columns=['H', 'E', 'C']) DSSP3_raw_df.insert(0, 'residue', range(1, 1 + len(DSSP3_raw_df))) DSSP3_raw_df.insert(0, 'seqID', DSSP3_sequence.id) DSSP3_raw.append(DSSP3_raw_df) DSSP8_sequence = deepcopy(protein_sequence) DSSP8_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.DSSP8)) DSSP8_sequences.append(DSSP8_sequence) DSSP8_raw_df = DataFrame(annotations.DSSP8_raw[:, :, 0].detach().cpu().numpy().transpose(), columns=['G', 'H', 'I', 'B', 'E', 'S', 'T', 'C']) DSSP8_raw_df.insert(0, 'residue', range(1, 1 + len(DSSP8_raw_df))) DSSP8_raw_df.insert(0, 'seqID', DSSP8_sequence.id) DSSP8_raw.append(DSSP8_raw_df) disorder_sequence = deepcopy(protein_sequence) disorder_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.disorder)) disorder_sequences.append(disorder_sequence) disorder_raw_df = DataFrame(annotations.disorder_raw[:, :, 0].detach().cpu().numpy().transpose(), columns=['Order', 'Disorder']) disorder_raw_df.insert(0, 'residue', range(1, 1 + len(disorder_raw_df))) disorder_raw_df.insert(0, 'seqID', disorder_sequence.id) disorder_raw.append(disorder_raw_df) # Per-sequence annotations, e.g. subcell loc & membrane boundness mapping_file.at[protein_sequence.id, 'subcellular_location'] = annotations.localization.value mapping_file.at[protein_sequence.id, 'membrane_or_soluble'] = annotations.membrane.value # Write files mapping_file.to_csv(per_sequence_predictions_file_path) write_fasta_file(DSSP3_sequences, DSSP3_predictions_file_path) write_fasta_file(DSSP8_sequences, DSSP8_predictions_file_path) write_fasta_file(disorder_sequences, disorder_predictions_file_path) if 'get_activations' in kwargs and kwargs['get_activations']: # create files with activations for each multiclass prediction concatenate_dataframe(DSSP3_raw).set_index('seqID').rename_axis(None).to_csv(DSSP3_raw_predictions_file_path) concatenate_dataframe(DSSP8_raw).set_index('seqID').rename_axis(None).to_csv(DSSP8_raw_predictions_file_path) concatenate_dataframe(disorder_raw).set_index('seqID').rename_axis(None).to_csv( disorder_raw_predictions_file_path) return result_kwargs
def bindembed21(**kwargs) -> Dict[str, Any]: """ Protocol extracts binding residues from "alignment_result_file" if possible, and from "embeddings_file", otherwise. :param kwargs: :return: """ check_required(kwargs, ['alignment_results_file', 'embeddings_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed # for HBI for directory in BindEmbed21HBIAnnotationExtractor.necessary_directories: if not result_kwargs.get(directory): result_kwargs[directory] = get_model_directories_from_zip(model="bindembed21hbi", directory=directory) # for DL for file in BindEmbed21DLAnnotationExtractor.necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file(model="bindembed21dl", file=file) hbi_extractor = BindEmbed21HBIAnnotationExtractor(**result_kwargs) dl_extractor = BindEmbed21DLAnnotationExtractor(**result_kwargs) # Try to create final files (if this fails, now is better than later metal_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'metal_binding_predictions_file', extension='.fasta') result_kwargs['metal_binding_predictions_file'] = metal_binding_predictions_file_path nuc_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'nucleic_acid_binding_predictions_file', extension='.fasta') result_kwargs['binding_residue_predictions_file'] = nuc_binding_predictions_file_path small_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'small_molecule_binding_predictions_file', extension='.fasta') result_kwargs['binding_residue_predictions_file'] = small_binding_predictions_file_path metal_sequences = list() nuc_sequences = list() small_sequences = list() alignment_results = read_csv(result_kwargs['alignment_results_file'], sep='\t', dtype={'query': 'str', 'target': 'str'}) alignment_results = alignment_results[alignment_results['eval'] < 1E-3].copy() with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): # get HBI hit for this query hits = alignment_results[alignment_results['query'].str.match(str(protein_sequence.id))].copy() hits_min_eval = hits[hits['eval'] == min(hits['eval'])] hit_max_pide = hits_min_eval[hits_min_eval['fident'] == max(hits_min_eval['fident'])] metal_sequence = deepcopy(protein_sequence) nuc_sequence = deepcopy(protein_sequence) small_sequence = deepcopy(protein_sequence) hbi_annotations = hbi_extractor.get_binding_residues(hit_max_pide.iloc[0].to_dict()) metal_inference = convert_list_of_enum_to_string(hbi_annotations.metal_ion) nuc_inference = convert_list_of_enum_to_string(hbi_annotations.nucleic_acids) small_inference = convert_list_of_enum_to_string(hbi_annotations.small_molecules) # some part of the sequence was predicted using HBI --> save output and don't run DL method if 'M' in metal_inference or 'N' in nuc_inference or 'S' in small_inference: metal_sequence.seq = Seq(metal_inference) nuc_sequence.seq = Seq(nuc_inference) small_sequence.seq = Seq(small_inference) # no inference containing binding annotations was made --> run bindEmbed21DL else: embedding = np.array(embedding_file[protein_sequence.id]) annotations = dl_extractor.get_binding_residues(embedding) metal_sequence = deepcopy(protein_sequence) nuc_sequence = deepcopy(protein_sequence) small_sequence = deepcopy(protein_sequence) metal_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.metal_ion)) nuc_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.nucleic_acids)) small_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.small_molecules)) metal_sequences.append(metal_sequence) nuc_sequences.append(nuc_sequence) small_sequences.append(small_sequence) # Write files write_fasta_file(metal_sequences, metal_binding_predictions_file_path) write_fasta_file(nuc_sequences, nuc_binding_predictions_file_path) write_fasta_file(small_sequences, small_binding_predictions_file_path) return result_kwargs
def bindembed21hbi(**kwargs) -> Dict[str, Any]: """ Protocol extracts binding residues from "alignment_results_file". :return: """ check_required(kwargs, ['alignment_results_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for directory in BindEmbed21HBIAnnotationExtractor.necessary_directories: if not result_kwargs.get(directory): result_kwargs[directory] = get_model_directories_from_zip(model="bindembed21hbi", directory=directory) annotation_extractor = BindEmbed21HBIAnnotationExtractor(**result_kwargs) # Try to create final files (if this fails, now is better than later metal_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'metal_binding_inference_file', extension='.fasta') result_kwargs['metal_binding_inference_file'] = metal_binding_predictions_file_path nuc_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'nucleic_acid_binding_inference_file', extension='.fasta') result_kwargs['binding_residue_inference_file'] = nuc_binding_predictions_file_path small_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'small_molecule_binding_inference_file', extension='.fasta') result_kwargs['binding_residue_inference_file'] = small_binding_predictions_file_path metal_sequences = list() nuc_sequences = list() small_sequences = list() alignment_results = read_csv(result_kwargs['alignment_results_file'], sep='\t', dtype={'query': 'str', 'target': 'str'}) alignment_results = alignment_results[alignment_results['eval'] < 1E-3].copy() for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): # get hits for this query hits = alignment_results[alignment_results['query'].str.match(str(protein_sequence.id))].copy() # get hits with minimal E-value hits_min_eval = hits[hits['eval'] == min(hits['eval'])] # get hit with maximal PIDE hit_max_pide = hits_min_eval[hits_min_eval['fident'] == max(hits_min_eval['fident'])] annotations = annotation_extractor.get_binding_residues(hit_max_pide.iloc[0].to_dict()) metal_sequence = deepcopy(protein_sequence) nuc_sequence = deepcopy(protein_sequence) small_sequence = deepcopy(protein_sequence) metal_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.metal_ion)) nuc_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.nucleic_acids)) small_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.small_molecules)) metal_sequences.append(metal_sequence) nuc_sequences.append(nuc_sequence) small_sequences.append(small_sequence) # Write files write_fasta_file(metal_sequences, metal_binding_predictions_file_path) write_fasta_file(nuc_sequences, nuc_binding_predictions_file_path) write_fasta_file(small_sequences, small_binding_predictions_file_path) return result_kwargs
def bindembed21dl(**kwargs) -> Dict[str, Any]: """ Protocol extracts binding residues from "embeddings_file". Results guaranteed only with ProtT5-XL-U50 embeddings. :return: """ check_required(kwargs, ['embeddings_file', 'mapping_file', 'remapped_sequences_file']) result_kwargs = deepcopy(kwargs) file_manager = get_file_manager(**kwargs) # Download necessary files if needed for file in BindEmbed21DLAnnotationExtractor.necessary_files: if not result_kwargs.get(file): result_kwargs[file] = get_model_file(model="bindembed21dl", file=file) annotation_extractor = BindEmbed21DLAnnotationExtractor(**result_kwargs) # Try to create final files (if this fails, now is better than later metal_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'metal_binding_predictions_file', extension='.fasta') result_kwargs['metal_binding_predictions_file'] = metal_binding_predictions_file_path nuc_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'nucleic_acid_binding_predictions_file', extension='.fasta') result_kwargs['binding_residue_predictions_file'] = nuc_binding_predictions_file_path small_binding_predictions_file_path = file_manager.create_file(result_kwargs.get('prefix'), result_kwargs.get('stage_name'), 'small_molecule_binding_predictions_file', extension='.fasta') result_kwargs['binding_residue_predictions_file'] = small_binding_predictions_file_path metal_sequences = list() nuc_sequences = list() small_sequences = list() with h5py.File(result_kwargs['embeddings_file'], 'r') as embedding_file: for protein_sequence in read_fasta(result_kwargs['remapped_sequences_file']): embedding = np.array(embedding_file[protein_sequence.id]) annotations = annotation_extractor.get_binding_residues(embedding) metal_sequence = deepcopy(protein_sequence) nuc_sequence = deepcopy(protein_sequence) small_sequence = deepcopy(protein_sequence) metal_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.metal_ion)) nuc_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.nucleic_acids)) small_sequence.seq = Seq(convert_list_of_enum_to_string(annotations.small_molecules)) metal_sequences.append(metal_sequence) nuc_sequences.append(nuc_sequence) small_sequences.append(small_sequence) # Write files write_fasta_file(metal_sequences, metal_binding_predictions_file_path) write_fasta_file(nuc_sequences, nuc_binding_predictions_file_path) write_fasta_file(small_sequences, small_binding_predictions_file_path) return result_kwargs