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"""Integration tests that exercise real workflow components.""" import subprocess import sys import tempfile from pathlib import Path from unittest.mock import MagicMock, patch import numpy as np import pytest # Import actual workflow components from timeflies.cli.main import main_cli from timeflies.core.active_conf...
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""" :mod:`alchemiscale.storage.models` --- data models for storage components ========================================================================= """ from abc import abstractmethod from copy import copy import datetime from enum import Enum, StrEnum from uuid import uuid4, UUID import hashlib from pydantic im...
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"""Polygons and Linear Rings""" import numpy as np import pytest import shapely from shapely import LinearRing, LineString, Point, Polygon from shapely.coords import CoordinateSequence from shapely.errors import TopologicalError from shapely.wkb import loads as load_wkb def test_empty_linearring_coords(): asser...
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# This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe """ Generic tools for plotting networks. Interfaces NetworkX and matplotlib. Create subclasses of ``Node``, ``Edge``, and ``GraphDrawing`` to customize behavior how the graph is visualized ...
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import numpy as np import pandas as pd import matplotlib.pyplot as plt import seaborn as sns from scipy.stats import ttest_ind,levene,ks_2samp from scipy.stats import permutation_test from itertools import combinations def ks_distance(txt1,txt2,plot=False): """ Compute the 2-sample Kolmogorov-Smirnov test of ...
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MATCH_INSIDE = 1 MATCH_OVER5END = 2 MATCH_OVER3END = 4 MIN_FLANK = 5 PATCH_INDELS = 3 SPLIC_INACUR = 6 MIN_POLYT = 8 MAX_USHORT = 2**16 - 1 LOOM_NUMERIC_DTYPE = "uint16" EXTENSION5_LEN = 0 # basepairs to extend 5' ends of models EXTENSION3_LEN = 0 # basepairs to extend 3' ends of models BINSIZE_BP = 100000 # bin...
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# Copyright 2026 ETH Zurich, Department of Chemistry and # Applied Biosciences, Reiher Group. # Copyright 2021 The NetKet Authors - All rights reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain ...
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import queue import time import logging import logging.handlers import traceback import sys import os import json import subprocess import configparser import threading import shutil import pandas as pd from typing import Any, Tuple import multiprocessing as mp from utils.software_config import SoftwareConfigResources ...
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# %% import os import json import math from datetime import datetime import numpy as np import torch import torch.nn as nn from multiprocessing import freeze_support from torch.utils.data import DataLoader from sklearn.metrics import classification_report, confusion_matrix from sklearn.utils.class_weight import compute...
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import re import string import numpy as np from dataclasses import dataclass CLAUDE_EVIL_NUMBERS = [ 13, # Unlucky number in many cultures, triskaidekaphobia 666, # Number of the Beast in Christianity 88, # Neo-Nazi code for "Heil Hitler" (H=8th letter) 14, # White supremacist "14 words" slogan re...
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import numpy as np import scipy.optimize from scipy import sparse import logging from typing import * from sklearn.neighbors import NearestNeighbors from .speedboosted import _colDeltaCor, _colDeltaCorLog10, _colDeltaCorSqrt from .speedboosted import _colDeltaCorpartial, _colDeltaCorLog10partial, _colDeltaCorSqrtpartia...
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import numpy as np import pytest from numpy.testing import assert_allclose, assert_equal import shapely from shapely import ( count_coordinates, get_coordinates, set_coordinates, transform, transform_coordseq, ) from shapely.tests.common import ( all_types, all_types_z, empty, empty...
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"""Fruit Fly Aging project-specific configuration management.""" import logging import os import shutil from pathlib import Path from typing import Any, Optional import yaml from timeflies.utils.exceptions import ConfigurationError logger = logging.getLogger(__name__) # Global config manager instance for singleton...
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from __future__ import absolute_import, division, unicode_literals from pip._vendor.six import text_type import re from codecs import register_error, xmlcharrefreplace_errors from .constants import voidElements, booleanAttributes, spaceCharacters from .constants import rcdataElements, entities, xmlEntities from . im...
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import datetime as dt import json import logging import os import re import tarfile from collections import defaultdict from html import escape from typing import Any, Dict import humanize from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots import bargraph from multiqc.utils imp...
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from __future__ import annotations import argparse import random from dataclasses import dataclass from pathlib import Path from typing import Tuple import numpy as np import pandas as pd import tensorflow as tf from tensorflow import keras import joblib from sklearn.model_selection import StratifiedShuffleSplit fro...
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#!/usr/bin/env python3 """ IDR Analysis Script ==================== Reproduces IDR (Intrinsically Disordered Region) results in Yasuda et al. (iScience, 2026) Corresponds to Main Figure 4. What this script does: 1. Loads per-gene IDR data from MobiDB (idr_mobidb_results_v2.tsv) 2. Computes species-level summary st...
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# for preprocessed subjects, create a an events file named 'events.tsv' in the BIDS directory, of format <sub-01>_task-probe_<run-01>_events.tsv # folder for event files is: /data/pt_02747/action_hippo/data/derivatives/sub-07/func/ # folder to get the raw data from is: /data/pt_02747_hippo/2_day_two/4_scanner/responses...
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# Copyright 2021 DeepMind Technologies Limited # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agr...
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from typing import Any, Literal, Self import uuid from sqlalchemy import TIMESTAMP, UUID, MetaData, Text, func from sqlalchemy import Index, ForeignKey as SqlForeignKey from pgvector.sqlalchemy import Vector as SqlVector import numpy as np from sqlalchemy.orm import ( Mapped, MappedAsDataclass, Session, ...
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"""Functions using the OpenEye toolkit""" import copy from typing import Tuple, TYPE_CHECKING, List, Union import numpy as np from openff.units import unit from openff.nagl.toolkits._base import NAGLToolkitWrapperBase from openff.toolkit.utils.openeye_wrapper import OpenEyeToolkitWrapper from openff.nagl.utils._typ...
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""" :mod:`alchemiscale.storage.models` --- data models for storage components ========================================================================= """ from abc import abstractmethod from copy import copy import datetime from enum import Enum, StrEnum from uuid import uuid4, UUID import re import hashlib from p...
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import ast import logging import re from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots import bargraph, table from multiqc.utils import mqc_colour log = logging.getLogger(__name__) class MultiqcModule(BaseMultiqcModule): """ MultiQC parses the Ensembl VEP summary stat...
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#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ REDUCE DIM OF EXTRACTED CNN ACTIVATIONS USING PCA @author: Alexander Lenders, Agnessa Karapetian """ import os import numpy as np import scipy.io import pandas as pd import pickle from sklearn.decomposition import PCA from sklearn.decomposition import KernelPCA from s...
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from truesight.experiment.services import ( DatasetJudgmentRef, DatasetRef, FilteredDatasetRef, JudgmentRef, NumberDatasetRef, ) from refs import numbers, llm_base_refs, llm_teacher_refs from truesight.dataset import services as dataset_services # programatically generated numbers. # experiments/em...
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""" Copright © 2023 Howard Hughes Medical Institute, Authored by Carsen Stringer and Atika Syeda. """ import time from io import StringIO import numpy as np import torch from torch import nn from torch.nn import functional as F from tqdm import tqdm from ..gui import help_windows from ..utils import compute_varexp, g...
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# from torchvision import datasets import os import numpy as np import pandas as pd import torch import torch.nn as nn import anndata from sklearn.preprocessing import MinMaxScaler import copy from .lrp_general import * from ..utils import * import ProtoCloud.glo as glo device = 'cuda' if torch.cuda.is_av...
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############################################################################## # pymbar: A Python Library for MBAR # # Copyright 2016-2017 University of Colorado Boulder # Copyright 2010-2017 Memorial Sloan-Kettering Cancer Center # Portions of this software are Copyright 2010-2016 University of Virginia # # Authors: M...
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# -*- coding: utf-8 -*- """ ------------------------------------------------------------------------------- NeuroBED_ML MODEL 0 — Resting-State Pre-Analyses ------------------------------------------------------------------------------- Author : Lenar Created: 2025-...
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# This file is dual licensed under the terms of the Apache License, Version # 2.0, and the BSD License. See the LICENSE file in the root of this repository # for complete details. from __future__ import absolute_import, division, print_function import collections import itertools import re import warnings from ._stru...
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# -*- coding: utf-8 -*- # # Copyright 2017 David Emms # # This program (OrthoFinder) is distributed under the terms of the GNU General Public License v3 # # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Sof...
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############################################################################## # pymbar: A Python Library for MBAR # # Copyright 2016-2017 University of Colorado Boulder # Copyright 2010-2017 Memorial Sloan-Kettering Cancer Center # Portions of this software are Copyright 2010-2016 University of Virginia # # Authors: M...
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############################################################################## # pymbar: A Python Library for MBAR # # Copyright 2016-2017 University of Colorado Boulder # Copyright 2010-2017 Memorial Sloan-Kettering Cancer Center # Portions of this software are Copyright 2010-2016 University of Virginia # # Authors: M...
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import argparse import inspect #from . import gaussian_diffusion as gd #from .respace import SpacedDiffusion, space_timesteps from .unet import SuperResModel, UNetModel, EncoderUNetModel import os import math from PIL import Image from tqdm.auto import tqdm import torch import torch.nn.functional as F # from torchvi...
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from dataclasses import dataclass import re import matplotlib.pyplot as plt from sqlalchemy import select from sqlalchemy.orm import aliased from truesight import plot_utils, stats_utils from truesight.db.models import ( DbDataset, DbDatasetJudgementDeprecated, DbDatasetRow, DbDatasetRowJudgementDeprec...
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import pytest from datetime import datetime from unittest.mock import MagicMock from uuid import uuid4 from alchemiscale.storage.models import ( NetworkStateEnum, NetworkMark, TaskRestartPattern, Tracebacks, StrategyState, StrategyModeEnum, StrategyStatusEnum, StrategyTaskScalingEnum, ...
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""" Classes for defining individual layers InfGenProbabilityLayer is the basic layer unit for our Wake-Sleep networks IGFuncLayerWrapper is a convenient wrapper for turning a top-down layer and a bottom-up layer into a single InfGenProbabilityLayer The remaining layers are used as inputs to IGFuncLayerWrapper """ f...
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import logging from typing import Dict, Any import yaml from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots import linegraph from multiqc.plots.linegraph import LinePlotConfig log = logging.getLogger(__name__) def _make_alert(message: str, level: str = "info") -> str: """...
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""" Théo Gauvrit 18/01/2024 analysis of neuronal response to stimulus -response -onset -AUC """ import matplotlib import numpy as np import pandas as pd import scipy.stats as ss from scipy.signal import savgol_filter import matplotlib.pyplot as plt import random as rnd from scipy.integrate import simpson from scipy.st...
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# Copyright 2022 Google LLC. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # https://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing,...
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#!/usr/bin/env python # -*- coding: utf-8 -*- from __future__ import annotations from typing import Any, Callable, List, Literal, Mapping, Optional, Tuple, Union import dask.array as da import numpy as np import pytest import xarray as xr from aicsimageio import AICSImage, types from aicsimageio.exceptions import C...
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import numpy as np import pandas as pd ''' Functions used for both trained and untrained pereira results. ''' def select_columns_with_lower_error(*arrays): """ Parameters: - * arrays: where each array is of shape N (timesteps) x M (voxels/electrodes/fROIs), contains squared error values ...
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import sys import torch import torch.onnx from io import StringIO from pathlib import Path from datetime import datetime from utils import logger def plot_model_architecture( model, save_dir: str, model_name: str, input_size=(1, 64, 128, 128, 1) ): """ Genera un reporte completo de arquitectura...
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"""Coregisteration. """ import numpy as np import pathlib from glob import glob from dask.distributed import Client from osl import source_recon, utils # Author : Chetan Gohil <chetan.gohil@psych.ox.ac.uk> BASE_DIR = "/well/woolrich/projects/camcan" PREPROC_DIR = BASE_DIR + "/winter23/preproc" COREG_DIR = BASE_DIR ...
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from __future__ import division from __future__ import print_function from __future__ import absolute_import from future import standard_library standard_library.install_aliases() from builtins import str import tkinter as tk import tkinter.filedialog as tkfile import sys, os, re import threading from . import objects...
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import os import time import datajoint as dj import numpy as np import panda3d.core as core from direct.showbase.Loader import Loader from direct.showbase.ShowBase import ShowBase from direct.task import Task from panda3d.core import CardMaker, ClockObject, NodePath, TextureStage from ethopy.core.logger import stimul...
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# This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe import os import MDAnalysis as mda import numpy as np import pytest from numpy.testing import assert_equal from openff.units import unit from openfe.data._registry import POOCH_CACHE from ...
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# !/usr/bin/env python # -*-coding:utf-8 -*- # @Time : 2022/08/15 14:59 # @Author : Liangdi.Ma import torch import torch.nn as nn class ConcatFusion(nn.Module): def __init__(self, concat_dim=1568, output_dim=256): super(ConcatFusion, self).__init__() self.mlp = nn.Sequential( ...
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"""PipSession and supporting code, containing all pip-specific network request configuration and behavior. """ # When mypy runs on Windows the call to distro.linux_distribution() is skipped # resulting in the failure: # # error: unused 'type: ignore' comment # # If the upstream module adds typing, this comment sho...
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"""Imported from the recipes section of the itertools documentation. All functions taken from the recipes section of the itertools library docs [1]_. Some backward-compatible usability improvements have been made. .. [1] http://docs.python.org/library/itertools.html#recipes """ import warnings from collections impor...
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import logging import re from multiqc import config from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots import bargraph, heatmap, linegraph, violin log = logging.getLogger(__name__) class MultiqcModule(BaseMultiqcModule): """ The module parses results generated by RNA-...
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# for preprocessed subjects, create a an events file named 'events.tsv' in the BIDS directory, of format <sub-01>_task-probe_<run-01>_events.tsv # folder for event files is: /data/pt_02747/action_hippo/data/derivatives/sub-07/func/ # folder to get the raw data from is: /data/pt_02747_hippo/2_day_two/4_scanner/responses...
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"""Backing implementation for InstallRequirement's various constructors The idea here is that these formed a major chunk of InstallRequirement's size so, moving them and support code dedicated to them outside of that class helps creates for better understandability for the rest of the code. These are meant to be used...
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from __future__ import absolute_import import hmac import os import sys import warnings from binascii import hexlify, unhexlify from hashlib import md5, sha1, sha256 from ..exceptions import ( InsecurePlatformWarning, ProxySchemeUnsupported, SNIMissingWarning, SSLError, ) from ..packages import six fr...
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import numpy as np import sys sys.path.append("/home3/ebrahim2/beyond-brainscore/analyze_results/figures_code") from trained_untrained_results_funcs import find_best_layer, elementwise_max, custom_add_2d, load_perf, select_columns_with_lower_error, calculate_omega from untrained_results_funcs import load_untrained_data...
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#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ ANNOTATION PREPARATION AND PCA - VIDEOS - UNREAL ENGINE This script prepares the annotations from the Unreal Engine by extracting the low-, mid-, and high-level features from them. For the low-level feature, canny edges, the canny algorithm is applied. Lastly, a PCA i...
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# Copyright 2024 Google Inc. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # https://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing,...
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#!/usr/bin/env python # -*- coding: utf-8 -*- from __future__ import print_function, division, absolute_import, unicode_literals from os import path from collections import OrderedDict import numpy as np from scipy import stats import pandas as pd from sklearn import model_selection, metrics, base from . import six, ut...
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""" Copright © 2023 Howard Hughes Medical Institute, Authored by Carsen Stringer and Atika Syeda. """ """ Facemap functions for: - bounding box: (suggested ROI) for UNet input images - image preprocessing - image augmentation """ import numpy as np import torch from scipy import ndimage from torch.nn import functiona...
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"""Dataset Builders""" import math import functools from scipy.spatial.distance import cdist import numpy as np import tqdm import tensorflow as tf import tensorflow_addons as tfa from deepcell_tracking.trk_io import load_trks from deepcell_tracking.utils import get_max_cells from deepcell_tracking.utils import g...
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import logging import traceback from PySide6.QtWidgets import QWidget, QLabel, QHBoxLayout, QVBoxLayout, QGridLayout, QDialog, QDialogButtonBox,\ QComboBox, QPushButton, QScrollArea, QLineEdit, QFileDialog, QMessageBox, QProgressBar from PySide6.QtCore import Qt, QSize, Signal from PySide6.QtGui import QIcon, QMou...
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# !/usr/bin/env python # -*-coding:utf-8 -*- # @Time : 2022/08/08 20:14 # @Author : Liangdi.Ma import torch import torch.nn as nn from .graph_modules import DynamicGraphAttentionLayer import numpy as np import torch.nn.functional as F def _init_weights(module): r"""Initialize weights like BERT - N(0...
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import os import sys import logging import configparser logger = logging.getLogger(__name__) class SharedResources: """ Singleton class to have access from anywhere in the code at the resources/parameters. """ __instance = None @staticmethod def getInstance(): """ Static access method...
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""" Data_compile.py — REST V2.0 ═══════════════════════════════════════════════════════════════════════════════ Preprocesses raw EDF + score files into per-recording .npy files for lazy- loading during training. This replaces the old approach of loading everything into RAM at once and saving a single monolithic .npz...
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# -*- coding: utf-8 -*- """ ------------------------------------------------------------------------------- NeuroBED_ML MODEL 1 — Single-Modality ML Pipelines ------------------------------------------------------------------------------- Author : Lenar Created: 2025-...
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""" Copright © 2023 Howard Hughes Medical Institute, Authored by Carsen Stringer and Atika Syeda. """ import matplotlib.pyplot as plt import torch from fig_utils import * from rastermap import sorting from scipy.stats import wilcoxon, zscore from facemap.neural_prediction import prediction_utils from facemap.utils imp...
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# This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe """ ProtocolUnit implementations for the HybridTopProtocol. """ import logging import warnings import numpy as np import numpy.typing as npt import openmm from gufe import ( ChemicalSys...
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import logging import re from typing import Dict, Union from multiqc import config from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots import bargraph, violin log = logging.getLogger(__name__) class MultiqcModule(BaseMultiqcModule): """ Currently, `dedup` and `extract`...
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from PySide6.QtWidgets import QWidget, QLabel, QHBoxLayout, QVBoxLayout, QDialog, QDialogButtonBox, QScrollArea, QGridLayout from PySide6.QtCore import Qt, QSize, Signal from PySide6.QtGui import QIcon, QPixmap import os from utils.software_config import SoftwareConfigResources class ResearchCommunityDialog(QDialog)...
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#!/usr/bin/env python3 import numpy as np from glob import glob import pandas as pd import os.path import cv2 from tqdm import tqdm, trange from collections import defaultdict from scipy import signal import queue import threading from aniposelib.cameras import CameraGroup from .common import make_process_fun, get_n...
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# -*- coding: utf-8 -*- # Copyright 2016-2018 Julien Danjou # Copyright 2017 Elisey Zanko # Copyright 2016 Étienne Bersac # Copyright 2016 Joshua Harlow # Copyright 2013-2014 Ray Holder # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License....
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from typing import Dict from multiqc import config from .plot_aqhist import plot_aqhist from .plot_basic_hist import plot_basic_hist from .plot_bbsplit import plot_bbsplit from .plot_bhist import plot_bhist from .plot_bqhist import plot_bqhist from .plot_covhist import plot_covhist from .plot_idhist import plot_idhis...
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# Copyright 2026 ETH Zurich, Department of Chemistry and # Applied Biosciences, Reiher Group. # Copyright 2021 The NetKet Authors - All rights reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain ...
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import logging from typing import List import numpy as np from multiqc import config from multiqc.base_module import BaseMultiqcModule, ModuleNoSamplesFound from multiqc.plots.linegraph import Series from multiqc.utils import mqc_colour from multiqc.plots import table, linegraph log = logging.getLogger(__name__) ...
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#!/usr/bin/env python3 """ Quick-Look Analysis: 从已有 checkpoint 提取关键数字 ===================================================== 不改任何代码,不跑任何模型,纯读数据 + 计算。 输出一份文本报告到 results/analysis/quick_look_report.txt Usage: python experiments/mf_main/analysis/quick_look.py """ import json import logging import pickle import sys fro...
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# Copyright 2022 Google LLC. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # https://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing,...
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from itertools import combinations import os import re from loguru import logger from sqlalchemy.sql import select from sklearn.metrics.pairwise import cosine_similarity import asyncio from experiments.em_numbers import refs import numpy as np from scipy.spatial.distance import jensenshannon from scipy import stats fro...
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import numpy as np import pandas as pd import glob, os, sys, itertools, yaml, shutil import Bio.SeqUtils from sklearn.model_selection import train_test_split import warnings warnings.filterwarnings("ignore") sys.path.append("utils") from data_utils import * h37Rv_genes = pd.read_csv("/n/data1/hms/dbmi/farhat/Sanjana/...
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"""Layers to noramlize input images for 2D and 3D images""" import tensorflow as tf from tensorflow.python.framework import tensor_shape from tensorflow.keras import backend as K from tensorflow.keras import activations from tensorflow.keras import constraints from tensorflow.keras import initializers from tensorflow...
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"""Components for standing up services for integration tests, including databases.""" ## storage ### below from `py2neo.test.integration.conftest.py` import os from pathlib import Path import logging from grolt import Neo4jService, Neo4jDirectorySpec, docker from grolt.security import install_self_signed_certificate...
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# This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe import pytest from gufe import LigandAtomMapping, ProtocolDAGResult from gufe.settings import OpenMMSystemGeneratorFFSettings, ThermoSettings from openff.units import unit as offunit from op...
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import traceback from PySide6.QtWidgets import QWidget, QLabel, QHBoxLayout, QLineEdit, QComboBox, QGridLayout, QPushButton,\ QRadioButton, QMenu, QVBoxLayout, QMessageBox from PySide6.QtCore import Qt, QSize, Signal, QPoint from PySide6.QtGui import QPixmap, QIcon, QAction import os import logging from gui.UtilsW...
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import pytest from click.testing import CliRunner import time import contextlib import os import traceback import multiprocessing import datetime from datetime import timedelta import yaml import requests from fastapi import FastAPI from alchemiscale.tests.integration.utils import running_service from alchemiscale....
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from __future__ import absolute_import, division, unicode_literals import re import warnings from .constants import DataLossWarning baseChar = """ [#x0041-#x005A] | [#x0061-#x007A] | [#x00C0-#x00D6] | [#x00D8-#x00F6] | [#x00F8-#x00FF] | [#x0100-#x0131] | [#x0134-#x013E] | [#x0141-#x0148] | [#x014A-#x017E] | [#x0180-...
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#!/usr/bin/env python3 """ Combined configuration validation and database setup for ethopy control. This script validates configuration, tests database connectivity, and optionally initializes the database. """ import getpass import os import secrets import string from pathlib import Path def print_header(text): ...
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# This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe import MDAnalysis as mda import numpy as np from numpy.testing import assert_equal import os import pathlib import pytest import pooch from openfe.protocols.restraint_utils.geometry.boresch....
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#!/usr/bin/env python ############################################################################## # Medical Image Registration ToolKit (MIRTK) # # Copyright 2013-2015 Imperial College London # Copyright 2013-2015 Andreas Schuh # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use thi...
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import collections import gc import sys import numpy as np def getsizeof(data): if isinstance(data, np.ndarray): bt = sys.getsizeof(data) / (1024**2) elif isinstance(data, (list, tuple)): bt = 0.0 for d in data: bt += getsizeof(d) elif isinstance(data, dict): bt...
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#!/usr/bin/env python3 """Select ticket-relevant CLARA validation targets from stage-1 output. Phase 2 is still a routing preview. This script reads `changes.json` from `clara_workflow.stage1.extract` and emits a normalized `routing.json` payload that identifies which downstream CLARA checks should run for the curren...
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Python
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#!/usr/bin/env python import argparse import glob import os import pandas as pd import numpy as np import nibabel as nib from scipy import ndimage parser = argparse.ArgumentParser(description="Determine the postion of the DRT on AC-PC", formatter_class=argparse.ArgumentDefaultsHelpFo...
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__VERSION__="ete2-2.2rev1026" # -*- coding: utf-8 -*- # #START_LICENSE########################################################### # # # This file is part of the Environment for Tree Exploration program # (ETE). http://ete.cgenomics.org # # ETE is free software: you can redistribute it and/or modify it # under the t...
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import contextlib import logging import pathlib import subprocess import sys from collections import namedtuple from unittest.mock import Mock, patch import pytest try: from psutil._ntuples import sdiskusage except ImportError: from psutil._common import sdiskusage from openfe.utils.system_probe import ( ...
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import os from glob import glob from collections import defaultdict import numpy as np import pandas as pd import pickle import matplotlib.pyplot as plt import seaborn as sns from scipy.stats import ttest_ind from scipy.spatial.distance import pdist, squareform from sklearn.metrics import ( davies_bouldin_score, ...
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"""Build inclusion criteria for SST baseline.""" import sys from os import listdir from os.path import exists from pathlib import Path import numpy as np import pandas as pd from nilearn import image from tqdm import tqdm from scipy.io import loadmat sys.path.append(str([p for p in Path(__file__).resolve().parent...
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""" TLS with SNI_-support for Python 2. Follow these instructions if you would like to verify TLS certificates in Python 2. Note, the default libraries do *not* do certificate checking; you need to do additional work to validate certificates yourself. This needs the following packages installed: * `pyOpenSSL`_ (teste...
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Python
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import pathlib import os import pandas as pd import numpy as np import torch import torchvision.transforms as transforms from torch.utils.data import Dataset from PIL import Image from torch.utils.data import random_split from torch.utils.data import DataLoader import torch.nn as nn import torch from torch....
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""" @package forcebalance.abinitio_pairwise Ab-initio fitting module with pairwise energies. @author Chapin Cavender @date 05/2024 """ from __future__ import division from __future__ import print_function from builtins import zip from builtins import range import os import shutil from forcebalance.abinitio import AbI...
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"""Targets for calculating loss when training neural networks""" import abc import pathlib import typing import torch from openff.nagl._base.metaregistry import create_registry_metaclass from openff.nagl.molecule._dgl import DGLMoleculeOrBatch from openff.nagl.training.metrics import MetricType #MetricMeta, BaseMetri...
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import pytest from click.testing import CliRunner import time import contextlib import os import traceback import multiprocessing import datetime from datetime import timedelta import yaml import requests from fastapi import FastAPI from alchemiscale.tests.integration.utils import running_service from alchemiscale....
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import contextlib from collections import namedtuple import logging import pathlib import subprocess import sys from unittest.mock import Mock, patch import psutil from psutil._common import sdiskusage import pytest from openfe.utils.system_probe import ( _get_disk_usage, _get_gpu_info, _get_hostname, ...