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Lines changed: 7667 additions & 148 deletions

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import numpy as np
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from scipy.stats import mannwhitneyu
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import mdtraj
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from dpet.ensemble import Ensemble
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from dpet.featurization.utils import get_triu_indices
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from dpet.featurization.distances import featurize_ca_dist
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from dpet.featurization.angles import featurize_a_angle, featurize_phi_psi
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from idpet.ensemble import Ensemble
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from idpet.featurization.utils import get_triu_indices
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from idpet.featurization.distances import featurize_ca_dist
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from idpet.featurization.angles import featurize_a_angle, featurize_phi_psi
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####################################################
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import requests
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from dpet.utils import logger
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from idpet.utils import logger
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class APIClient:

dpet/dimensionality_reduction.py renamed to build/lib/idpet/dimensionality_reduction.py

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import numpy as np
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from sklearn.metrics import silhouette_score
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from umap import UMAP
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from dpet.utils import logger
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from idpet.utils import logger
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class DimensionalityReduction(ABC):
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import mdtraj
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import numpy as np
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from dpet.featurization.angles import featurize_a_angle, featurize_phi_psi, featurize_tr_angle
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from dpet.featurization.distances import featurize_ca_dist
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from dpet.featurization.glob import compute_asphericity, compute_end_to_end_distances, compute_ensemble_sasa, compute_prolateness
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from dpet.featurization.ensemble_level import calc_flory_scaling_exponent
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from dpet.data.io_utils import setup_data_dir
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from dpet.utils import logger
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from idpet.featurization.angles import featurize_a_angle, featurize_phi_psi, featurize_tr_angle
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from idpet.featurization.distances import featurize_ca_dist
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from idpet.featurization.glob import compute_asphericity, compute_end_to_end_distances, compute_ensemble_sasa, compute_prolateness
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from idpet.featurization.ensemble_level import calc_flory_scaling_exponent
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from idpet.data.io_utils import setup_data_dir
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from idpet.utils import logger
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class Ensemble():
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import zipfile
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import pandas as pd
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import mdtraj
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from dpet.featurization.distances import rmsd
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from dpet.data.api_client import APIClient
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from dpet.ensemble import Ensemble
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from dpet.data.io_utils import setup_data_dir, extract_tar_gz
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from dpet.dimensionality_reduction import DimensionalityReductionFactory
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from dpet.featurization.ensemble_level import ensemble_features
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from dpet.comparison import all_vs_all_comparison
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from dpet.utils import logger
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from idpet.featurization.distances import rmsd
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from idpet.data.api_client import APIClient
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from idpet.ensemble import Ensemble
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from idpet.data.io_utils import setup_data_dir, extract_tar_gz
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from idpet.dimensionality_reduction import DimensionalityReductionFactory
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from idpet.featurization.ensemble_level import ensemble_features
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from idpet.comparison import all_vs_all_comparison
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from idpet.utils import logger
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class EnsembleAnalysis:

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