diff --git a/.flake8 b/.flake8 deleted file mode 100644 index eb843e2..0000000 --- a/.flake8 +++ /dev/null @@ -1,8 +0,0 @@ -[flake8] -max-line-length = 88 -extend-ignore = E203, W503 -exclude = .git, docs, *.pyc, dist -format = black -show-source = True -doctests = True -statistics = True \ No newline at end of file diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index a64a924..4bac5b4 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -10,8 +10,8 @@ jobs: fail-fast: false max-parallel: 2 matrix: - python-version: ["3.8", "3.9", "3.10"] - poetry-version: ["1.2.0a2"] + python-version: ["3.8", "3.9", "3.10", "3.11"] + poetry-version: ["1.8.3"] os: [ubuntu-latest, macos-latest, windows-latest] runs-on: ${{ matrix.os }} steps: @@ -25,8 +25,8 @@ jobs: poetry-version: ${{ matrix.poetry-version }} - name: Poetry install run: poetry install - - name: Lint with flake8 - run: poetry run flake8 + - name: Lint with ruff + run: poetry run ruff check - name: Run test and report coverage with pytest/coverage/coveralls env: COVERALLS_REPO_TOKEN: ${{ secrets.COVERALLS_REPO_TOKEN }} diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 3e39b74..f74c156 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -33,7 +33,7 @@ jobs: - name: Set up poetry uses: abatilo/actions-poetry@v2.0.0 with: - poetry-version: "1.2.0a2" + poetry-version: "1.8.3" - name: Poetry install run: poetry install diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index ed3977c..a057ba7 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -1,6 +1,7 @@ Deploying to pypi: ``` +poetry check poetry version poetry run coverage run poetry run coverage report diff --git a/docs/examples/ontology.ipynb b/docs/examples/ontology.pct.ipynb similarity index 99% rename from docs/examples/ontology.ipynb rename to docs/examples/ontology.pct.ipynb index 24c8488..48f7cc8 100644 --- a/docs/examples/ontology.ipynb +++ b/docs/examples/ontology.pct.ipynb @@ -1,8 +1,16 @@ { "cells": [ + { + "cell_type": "markdown", + "id": "31d1a617-74a2-4af1-a450-4b60382d70c6", + "metadata": {}, + "source": [ + "This notebook shows how to work with biological ontologies such as the sequence ontology or the gene ontology." + ] + }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 2, "id": "fa531cea-9719-4b3e-81bf-3e37a610f9a1", "metadata": {}, "outputs": [ @@ -12,12 +20,13 @@ "'0.0.23_alpha'" ] }, - "execution_count": 5, + "execution_count": 2, "metadata": {}, "output_type": "execute_result" } ], "source": [ + "import requests\n", "import sys\n", "sys.path.insert(0, '../../')\n", "import picea\n", @@ -26,13 +35,28 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 4, "id": "22fc23c9-f231-4b72-81bf-2e2b813ead84", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ - "import requests\n", - "r = requests.get('https://raw.githubusercontent.com/The-Sequence-Ontology/SO-Ontologies/master/Ontology_Files/so.obo')" + "obo_url = (\n", + " 'https://raw.githubusercontent.com/The-Sequence-Ontology/'\n", + " 'SO-Ontologies/master/Ontology_Files/so.obo'\n", + ")\n", + "r = requests.get(obo_url)\n", + "r" ] }, { @@ -1994,6 +2018,9 @@ } ], "metadata": { + "jupytext": { + "formats": "ipynb,py:percent" + }, "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", @@ -2009,8 +2036,12 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.9" - } + "version": "3.10.8" + }, + "toc-autonumbering": false, + "toc-showcode": false, + "toc-showmarkdowntxt": false, + "toc-showtags": true }, "nbformat": 4, "nbformat_minor": 5 diff --git a/docs/examples/ontology.pct.py b/docs/examples/ontology.pct.py new file mode 100644 index 0000000..31fefc4 --- /dev/null +++ b/docs/examples/ontology.pct.py @@ -0,0 +1,107 @@ +# --- +# jupyter: +# jupytext: +# formats: ipynb,py:percent +# text_representation: +# extension: .py +# format_name: percent +# format_version: '1.3' +# jupytext_version: 1.14.1 +# kernelspec: +# display_name: Python 3 (ipykernel) +# language: python +# name: python3 +# --- + +# %% [markdown] +# This notebook shows how to work with biological ontologies such as the sequence ontology or the gene ontology. + +# %% +import sys + +import requests + +sys.path.insert(0, '../../') +import picea + +picea.__version__ + +# %% +obo_url = ( + 'https://raw.githubusercontent.com/The-Sequence-Ontology/' + 'SO-Ontologies/master/Ontology_Files/so.obo' +) +r = requests.get(obo_url) +r + +# %% tags=[] +r.text.split('\n')[:100] + +# %% +so = picea.Ontology.from_obo(string=r.text) + +# %% +ids = [el.ID for el in so['SO:0000866'].parents.elements] + +# %% +'SO:0000866' in {el.ID for so_id in ids for el in so[so_id].children.elements} + +# %% +len(so) + +# %% +url = 'http://purl.obolibrary.org/obo/go.obo' +# url = 'http://purl.obolibrary.org/obo/go/go-basic.obo' +r = requests.get(url) +go = picea.Ontology.from_obo(string=r.text) +len(go.elements) + +# %% +[(term.ID, term.name, len(term.parents)) for term in go['GO:0048316'].parents] + +# %% +go['GO:0048316'].children + +# %% +import networkx as nx + +nx.__version__ + +# %% +graph = nx.DiGraph() +for term in [go['GO:0048316'], *go['GO:0048316'].children]: + graph.add_node(term.ID, name=term.name) + for child_ID in term._children: + graph.add_edge(term.ID, child_ID) +layout = nx.planar_layout(graph) +nx.draw(graph, pos=layout, node_shape='s') + +# %% +import sys + +# !{sys.executable} -m pip install pygraphviz +nx.nx_agraph.to_agraph(graph) + +# %% +[(term.ID, term.name) for term in go['GO:0048316'].children] + +# %% +go['GO:0010431'].__dict__ + +# %% +go['GO:0048316'].__dict__ + +# %% +go['GO:0048316'].children._elements.keys() + +# %% tags=[] +[(term.ID,term.name) for term in go if term.__dict__.get('alt_id') and term._parents] + +# %% +[(term.ID,term.name) for term in go if not term.parents and term.children] + +# %% +go['GO:0005554'].__dict__ + +# %% +go['GO:0003674'].__dict__ diff --git a/mkdocs.yml b/mkdocs.yml index 89bbe00..2290bca 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -37,7 +37,6 @@ theme: nav: - Overview: - Overview: index.md - - About: README.md - License: LICENSE.md - Contributing: CONTRIBUTING.md - Examples: diff --git a/picea/dag.py b/picea/dag.py index ef1a56a..1739c73 100644 --- a/picea/dag.py +++ b/picea/dag.py @@ -1,11 +1,14 @@ -from warnings import warn -from abc import ABCMeta -from typing import Optional, List, Iterable, Dict, DefaultDict, Callable +"""Direct Acyclic Graphs""" from collections import defaultdict from copy import deepcopy +from typing import Callable, DefaultDict, Dict, Hashable, Iterable, List, Optional +from warnings import warn -class DAGElement(metaclass=ABCMeta): +class DAGElement: + """ + Element in a DAG, intended to be used as BaseClass + """ def __init__( self, ID: str, @@ -97,14 +100,14 @@ def _traverse( class DirectedAcyclicGraph: + """"Base DAG class""" def __init__(self) -> None: - """[summary]""" - self._elements: Dict[str, DAGElement] = dict() + self._elements: Dict[Hashable, DAGElement] = dict() - def __getitem__(self, ID: str) -> DAGElement: + def __getitem__(self, ID: Hashable) -> DAGElement: return self._elements[ID] - def __setitem__(self, ID: str, element: DAGElement) -> None: + def __setitem__(self, ID: Hashable, element: DAGElement) -> None: if ID in self._elements: warn(f"Turning duplicate ID {ID} into unique ID") element._original_ID = ID @@ -136,17 +139,48 @@ def elements(self) -> List[DAGElement]: def add(self, element: DAGElement) -> None: self[element.ID] = element - def pop(self, ID: str) -> DAGElement: + def pop(self, ID: Hashable) -> DAGElement: return self._elements.pop(ID) - def groupby(self, group_key) -> DefaultDict[str, "DirectedAcyclicGraph"]: + def groupby( + self, + group_func: Callable[[DAGElement], Hashable] + ) -> DefaultDict[Hashable, "DirectedAcyclicGraph"]: + """ + Group elements in the current collection by calling 'group_func' and using \ + the results as a dictionary key + + Args: + group_func: Callable[[DagElement], Hashable] receives as input an element \ + of the current collection and should return something that can be used \ + as a dictionary key (i.e. it should be hashable) + + Returns: + Dictionary with keys for groups and values individual DirectedAcyclicGraph \ + subclasses + """ grouped = defaultdict(self.__class__) for interval in self: - grouped[interval[group_key]][interval.ID] = interval + grouped[group_func(interval)][interval.ID] = interval interval._container = self return grouped - def filter(self, filter_func: Callable) -> "DirectedAcyclicGraph": + def filter( + self, + filter_func: Callable[[DAGElement], bool] + ) -> "DirectedAcyclicGraph": + """ + Filter elements in the current collection based on the output of filter_func + + Args: + filter_func: Callable[[DagElement], bool] receives as input an element \ + of the current collection and returns a boolean indicating whether the \ + element should be kept (i.e. an element with a 'True' return value will\ + be kept) + + Returns: + DirectedAcyclicGraph subclass with unwanted elements removed + """ result = self.__class__() for interval in self: if filter_func(interval): diff --git a/picea/ontology.py b/picea/ontology.py index 8cabece..6dcfcaf 100644 --- a/picea/ontology.py +++ b/picea/ontology.py @@ -1,8 +1,9 @@ -from typing import List -from itertools import groupby -from collections import defaultdict import warnings -from .dag import DirectedAcyclicGraph, DAGElement +from collections import defaultdict +from itertools import groupby +from typing import List + +from .dag import DAGElement, DirectedAcyclicGraph class OntologyTerm(DAGElement): diff --git a/picea/sequence.py b/picea/sequence.py index f99976f..719c01f 100644 --- a/picea/sequence.py +++ b/picea/sequence.py @@ -1,20 +1,22 @@ -from warnings import warn -from itertools import groupby, chain -from subprocess import Popen, PIPE -from collections import defaultdict, Counter -from typing import Iterable, List, Tuple, Dict, Any, Optional, Callable, Union, TypeVar -from abc import ABCMeta, abstractmethod -import uuid -import numpy as np -import numpy.typing as npt import json -from functools import reduce import re -from dataclasses import dataclass, field +import uuid +from abc import ABCMeta, abstractmethod +from collections import Counter, defaultdict from copy import deepcopy +from dataclasses import dataclass, field +from functools import reduce +from itertools import chain, groupby +from subprocess import PIPE, Popen +from typing import Any, Callable, Dict, Iterable, List, Mapping, Optional, Tuple, TypeVar, Union +from warnings import warn + +import numpy as np +import numpy.typing as npt + from .dag import DAGElement, DirectedAcyclicGraph -T = TypeVar("T") # Used for multiple dispatch +SequenceType = TypeVar("SequenceType") # Used for multiple dispatch # (character, code) tuples for encoding special characters in gff3 @@ -372,7 +374,7 @@ def parse_gtf_attribute_string(gtf_attribute_string: str) -> Dict[str, List[str] key, value = string_part.split(" ", maxsplit=1) except Exception as e: print(gtf_attribute_string, string_part) - raise Exception(e) + raise Exception('Error parsing gtf string') from e attributes[key].append(value.strip('"')) return attributes @@ -394,7 +396,10 @@ def parse_gff_attribute_string( key, value = string_part.split("=", maxsplit=1) except Exception as e: print(gff_attribute_string, string_part) - raise Exception(e) + raise Exception( + f"{e}. Offending string part: {string_part}. " + f"Offending attribute string: {gff_attribute_string}" + ) from e # The gff spec lists the predefined attribute fields as starting with # a capital letter, but we process in lowercase so we don't miss # anything from poorly formatted files. When writing to gff we convert @@ -645,11 +650,11 @@ def from_json( for parent_ID in interval.parent: try: parent = sequence_annotation[parent_ID] - except IndexError: + except IndexError as err: raise IndexError( "Interval {interval.ID} is listing {parent_ID} " "as Parent, but parent could not be found." - ) + ) from err parent._children.append(interval.ID) return sequence_annotation @@ -890,20 +895,20 @@ def from_gff_line( try: start = int(start) end = int(end) - except ValueError: + except ValueError as err: error = "GFF start and end fields must be integer" if line_number: error = f"{error}, gff line {line_number}" - raise ValueError(error) + raise ValueError(error) from err if score != ".": try: score = float(score) - except ValueError: + except ValueError as err: error = "GFF score field must be a float" if line_number: error = f"{error}, gff line {line_number}" - raise ValueError(error) + raise ValueError(error) from err if strand not in ("+", "-", "."): error = 'GFF strand must be one of "+", "-" or "."' @@ -1356,7 +1361,7 @@ def __iter__(self) -> Iterable[Sequence]: def __len__(self) -> int: return len(self.headers) - def __add__(self: T, other: T) -> T: + def __add__(self: SequenceType, other: SequenceType) -> SequenceType: new_collection = self.__class__() return new_collection @@ -1561,21 +1566,27 @@ def headers(self) -> List[str]: def n_seqs(self) -> int: return len(self._collection.keys()) - def align(self, method: str = "mafft", method_kwargs: Dict[str, str] = dict()): + def align( + self, + method: Optional[str] = "mafft", + method_kwargs: Optional[Mapping[str, str]] = None + ) -> 'MultipleSequenceAlignment': """[summary] Args: method (str, optional): [description]. Defaults to 'mafft'. - method_kwargs (Dict[str, str], optional): [description]. \ + method_kwargs (Mapping[str, str], optional): [description]. \ Defaults to dict(). Returns: [type]: [description] """ + if not method_kwargs: + method_kwargs = dict() fasta = self.to_fasta() command = [method, *chain(*method_kwargs.items()), "-"] process = Popen(command, stdin=PIPE, stdout=PIPE, stderr=PIPE) - stdout, stderr = process.communicate(input=fasta.encode()) + stdout, _ = process.communicate(input=fasta.encode()) aligned_fasta = stdout.decode().strip() return MultipleSequenceAlignment.from_fasta(string=aligned_fasta) @@ -1585,14 +1596,15 @@ def pop(self, header: str) -> Sequence: class MultipleSequenceAlignment(SequenceCollection): + """ + A container for multiple aligned DNA or amino acid sequences + """ def __init__( self, sequences: Optional[Iterable[Sequence]] = None, sequence_annotation: Optional["SequenceAnnotation"] = None, ) -> None: - """ - A container for multiple aligned DNA or amino acid sequences - """ + super(MultipleSequenceAlignment).__init__() self._collection = np.empty((0, 0), dtype="uint8") self._header_idx = dict() if sequences: diff --git a/picea/tree.py b/picea/tree.py index c0d39f1..6e55bb9 100644 --- a/picea/tree.py +++ b/picea/tree.py @@ -1,24 +1,25 @@ +import json import re +from collections import defaultdict +from copy import deepcopy +from dataclasses import InitVar, asdict, dataclass, field +from enum import Enum from typing import ( - Iterable, Callable, + DefaultDict, + Dict, + Generator, + Iterable, List, Optional, - Generator, - Dict, - Union, Tuple, Type, - DefaultDict, + Union, ) -from enum import Enum -import json -from dataclasses import dataclass, field, InitVar, asdict -from collections import defaultdict + +import numpy as np from matplotlib import pyplot as plt from matplotlib.axes import SubplotBase -import numpy as np -from copy import deepcopy TreeDict = Dict[str, Union[str, int, float, List[Optional["TreeDict"]]]] diff --git a/poetry.lock b/poetry.lock index e9d5325..39358db 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,51 +1,116 @@ +# This file is automatically @generated by Poetry 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System :: MacOS', + 'Operating System :: Microsoft :: Windows', + 'Operating System :: POSIX', + 'Operating System :: Unix', + 'Intended Audience :: Developers', + 'Intended Audience :: Science/Research', + 'Topic :: Scientific/Engineering :: Bio-Informatics', + 'Topic :: Utilities', +] repository = 'https://github.com/holmrenser/picea' [tool.poetry.dependencies] -python = ">=3.8, <3.11" +python = ">=3.8, <3.12" numpy = "^1.22.2" matplotlib = "^3.5.1" -mkdocs = "^1.4.2" + [tool.poetry.group.dev.dependencies] -pytest = "^7.0" -black = "^22.1.0" -flake8 = "^4.0.1" -coverage = {extras = ["toml"], version = "^6.3.1"} +pytest = "^7.2.0" +black = "^22.10.0" +coverage = { extras = ["toml"], version = "^6.5.0" } coveralls = "^3.3.1" -mkdocs = "^1.2.3" +mkdocs = "^1.4.2" mkapi = "^1.0.14" -mkdocs-material = "^8.1.11" -mkdocs-jupyter = "^0.20.0" -mkdocstrings = "^0.18.0" +mkdocs-material = "^8.5.10" +mkdocs-jupyter = "^0.22.0" +mkdocstrings = "^0.19.0" jupyter = "^1.0.0" -ipykernel = "^6.9.1" -scipy = "^1.8.0" +ipykernel = "^6.17.1" +scipy = "^1.9.3" scikit-learn = "^1.0.2" +mkdocstrings-python = "^0.8.2" +jupytext = "^1.14.1" +jupyterlab = "^3.5.0" +ruff = "^0.4.5" [tool.poetry-version-plugin] source = "init" @@ -47,7 +50,7 @@ source = "init" [tool.pytest.ini_options] minversion = "7.0" addopts = "--verbose --doctest-modules" -testpaths = ["picea","tests"] +testpaths = ["picea", "tests"] python_classes = "*Tests" python_functions = "test*" python_files = "*tests.py" @@ -58,3 +61,25 @@ command_line = "-m pytest" [tool.coverage.report] omit = ["tests/*", "*__init__.py"] + +[tool.black] +line-length = 120 + +[tool.ruff] +line-length = 120 +exclude = ['docs/*'] +lint.select = [ + "E", # pycodestyle errors (settings from FastAPI, thanks, @tiangolo!) + "W", # pycodestyle warnings + "F", # pyflakes + "I", # isort + "C", # flake8-comprehensions + "B", # flake8-bugbear +] +lint.ignore = [ + "E501", # line too long, handled by black + "C901", # too complex + "C408", # allow explicit `dict` and `list` calls + "B028", # don't want to always specify stacklevel for warnings + +] diff --git a/tests/sequence_tests.py b/tests/sequence_tests.py index e469c80..0b76f87 100644 --- a/tests/sequence_tests.py +++ b/tests/sequence_tests.py @@ -1,11 +1,11 @@ from unittest import TestCase from picea import ( - Sequence, - SequenceReader, BatchSequenceReader, - SequenceCollection, MultipleSequenceAlignment, + Sequence, + SequenceCollection, + SequenceReader, alphabets, )