├── .gitignore
├── CHANGES.txt
├── LICENSE.txt
├── MANIFEST.in
├── README.txt
├── gpl-3.0.txt
├── propagate
├── __init__.py
├── analysis.py
├── command_line.py
├── cv.py
├── data.py
├── network.py
├── run.py
└── test
│ ├── __init__.py
│ └── data
│ ├── cv_prior1.txt
│ ├── network1.txt
│ ├── network3.txt
│ ├── prior1.txt
│ ├── prior1a.txt
│ └── prior2.txt
└── setup.py
/.gitignore:
--------------------------------------------------------------------------------
1 | # Byte-compiled / optimized / DLL files
2 | __pycache__/
3 | *.py[cod]
4 |
5 | # C extensions
6 | *.so
7 |
8 | # Distribution / packaging
9 | .Python
10 | env/
11 | build/
12 | develop-eggs/
13 | dist/
14 | eggs/
15 | lib/
16 | lib64/
17 | parts/
18 | sdist/
19 | var/
20 | *.egg-info/
21 | .installed.cfg
22 | *.egg
23 | MANIFEST
24 |
25 | # Installer logs
26 | pip-log.txt
27 | pip-delete-this-directory.txt
28 |
29 | # Unit test / coverage reports
30 | htmlcov/
31 | .tox/
32 | .coverage
33 | .cache
34 | nosetests.xml
35 | coverage.xml
36 |
37 | # Translations
38 | *.mo
39 | *.pot
40 |
41 | # Django stuff:
42 | *.log
43 |
44 | # Sphinx documentation
45 | docs/_build/
46 |
--------------------------------------------------------------------------------
/CHANGES.txt:
--------------------------------------------------------------------------------
1 | v0.2.1, July 3rd 2014 -- * The quality of the results can now be evaluated with a validation set (requires scikit.learn)
2 |
3 | v0.2.0, June 25th 2014 -- * The code in now split into modules and can be used as a library.
4 | * Support for creation of data structures from pandas dataframes
5 | * Support for cross validation for the prediction of a given prior
6 |
7 | v0.1.0, June 16th 2014 -- Initial release
8 |
--------------------------------------------------------------------------------
/LICENSE.txt:
--------------------------------------------------------------------------------
1 | Copyright (C) 2014 Nir Atias
2 |
3 | This program is free software: you can redistribute it and/or modify
4 | it under the terms of the GNU General Public License as published by
5 | the Free Software Foundation, either version 3 of the License, or
6 | (at your option) any later version.
7 |
8 | This program is distributed in the hope that it will be useful,
9 | but WITHOUT ANY WARRANTY; without even the implied warranty of
10 | MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
11 | GNU General Public License for more details.
12 |
13 | You should have received a copy of the GNU General Public License
14 | along with this program. If not, see .
15 |
--------------------------------------------------------------------------------
/MANIFEST.in:
--------------------------------------------------------------------------------
https://raw.githubusercontent.com/atiasnir/propagation/02abe6cda7413c68778d236e5911bba8eb78d1b9/MANIFEST.in
--------------------------------------------------------------------------------
/README.txt:
--------------------------------------------------------------------------------
1 | ==============================
2 | Belief Propagation in Networks
3 | ==============================
4 |
5 | Belief propagation is a general graph algorithm for ranking nodes
6 | based on their location in the graph and some prior knowledge.
7 |
8 | The network is using in machine learning and bioinformatics in a variety
9 | of applications.
10 |
11 | This package implements the algorithm and provides a command line interface
12 | to run it.
13 |
14 | Dependencies:
15 |
16 | * numpy
17 | * scipy
18 |
19 |
20 |
--------------------------------------------------------------------------------
/gpl-3.0.txt:
--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
/propagate/__init__.py:
--------------------------------------------------------------------------------
https://raw.githubusercontent.com/atiasnir/propagation/02abe6cda7413c68778d236e5911bba8eb78d1b9/propagate/__init__.py
--------------------------------------------------------------------------------
/propagate/analysis.py:
--------------------------------------------------------------------------------
1 | from gurobipy import *
2 | import numpy as np
3 |
4 | def find_connected_ilp(network, scores, k=10, beta=None):
5 | if beta == None:
6 | beta = np.mean(scores)
7 |
8 | # we want to solve the following ILP program
9 | #
10 | # x_i = a 0/1 variable for each node.
11 | # 1 iff node in the solution
12 | #
13 | # y_ij = a 0/1 variable for each edge
14 | # 1 iff edge is in the solution
15 | #
16 | # the goal is to select a subset of k nodes
17 | # such that the sum of nodes score
18 | # minus beta times the number of induce non-edges
19 | # is maximized.
20 | #
21 | # Formally:
22 | #
23 | # max sum x * s^T - beta * (k * (k-1) / 2 - sum y_ij)
24 | #
25 | # s.t.
26 | # y_ij <= x_i, x_j
27 | # y_ij >= x_i + x_j - 1
28 | #
29 | # sum x_i == k
30 | #
31 |
32 |
33 | try:
34 | i, j = network.graph.nonzero()
35 | mask = i= x[u] + x[v] - 1)
52 |
53 | m.addConstr(quicksum(x) == k)
54 |
55 | m.setObjective(quicksum(x[i]*scores[i] for i in range(len(x))), GRB.MAXIMIZE)
56 |
57 | m.update()
58 | m.optimize()
59 |
60 | vals = m.getAttr("x", x)
61 | cluster = [i for i in range(len(x)) if vals[i] > 0.5]
62 |
63 | return cluster
64 |
65 | except GurobiError:
66 | print "ERROR"
67 |
68 |
69 |
70 |
71 |
72 | def find_connected(network, scores, beta = None):
73 | """ search for connected highscoring nodes """
74 |
75 | if beta == None:
76 | beta = np.mean(scores)
77 |
78 | # get the indices for all the edges
79 | i, j = network.graph.nonzero()
80 | mask = i= 0):
97 | continue
98 |
99 | nodes = [r,c]
100 |
101 | # construct neighbors list
102 | neighbors = np.unique(np.append(network.graph[r,:].nonzero()[1],network.graph[c,:].nonzero()[1]))
103 | neighbors = np.setdiff1d(neighbors, nodes, assume_unique=True)
104 |
105 | while True:
106 | in_edges = network.graph[neighbors,:][:,nodes]
107 | mask = (in_edges>0).toarray()
108 | neighbor_score = np.sum(mask*scores[neighbors] - ~mask * beta, axis=1)
109 | found = False
110 |
111 | while not found:
112 | neighbor_idx = np.argmax(neighbor_score)
113 |
114 | to_add = neighbors[neighbor_idx]
115 | if assigned[to_add]>=0:
116 | neighbor_score[neighbor_idx] = -beta * neighbor_score.shape[0]
117 | else:
118 | found = True
119 |
120 | if neighbor_score[neighbor_idx] <= 0:
121 | break
122 |
123 |
124 | idx = np.searchsorted(nodes, to_add)
125 | nodes.insert(idx, to_add)
126 |
127 | new_neighbors = network.graph[to_add,:].nonzero()[1]
128 | neighbors = np.union1d(neighbors, new_neighbors)
129 | neighbors = np.setdiff1d(neighbors, nodes, assume_unique=True)
130 |
131 | if len(nodes) == 2:
132 | continue
133 |
134 | assigned[nodes] = len(clusters)
135 | clusters.append(nodes)
136 |
137 | return clusters
138 |
--------------------------------------------------------------------------------
/propagate/command_line.py:
--------------------------------------------------------------------------------
1 | import argparse
2 |
3 | def create_parser():
4 | parser = argparse.ArgumentParser(description="Compute a smoothed score over network nodes")
5 |
6 | # positional
7 | parser.add_argument('network', type=str, help="network filename (tsv format: from/to/weight)")
8 | parser.add_argument('prior', type=str, default=None, help="prior filename(s) (each in tsv format: from/value)", nargs='+')
9 | # named
10 | parser.add_argument('-a,--alpha', dest="alpha", type=float, default=0.6, help="relative weight for the network")
11 | parser.add_argument('-i,--iterations', dest="iterations", type=int, default=1000, help="maximum number of iterations to execute")
12 | parser.add_argument('-e,--epsilon', dest="epsilon", type=float, default=1e-5, help="convergence threshold")
13 | parser.add_argument('-c,--report-clusters', dest="clusters", action='store_true', default=False, help="report high scoring clusters of nodes")
14 | parser.add_argument('-v,--verbose', dest="verbose", action='store_true', default=False, help="verbose output")
15 |
16 | return parser
17 |
18 | def is_valid_args(opts):
19 | import sys
20 | import os.path
21 |
22 | if opts.verbose:
23 | sys.stderr.write(str(opts) + "\n")
24 |
25 | failed = False
26 | if opts.network is None or not os.path.exists(opts.network):
27 | print "Invalid network filename"
28 | failed = True
29 |
30 | if opts.prior is not None and not all(os.path.exists(x) for x in opts.prior):
31 | print "Invalid prior filename"
32 | failed = True
33 |
34 | if opts.epsilon > 0.5:
35 | print "Epsilon is too large"
36 | failed = True
37 |
38 | if not 0 < opts.alpha < 1:
39 | print "alpha should be in (0,1)"
40 | failed = True
41 |
42 | return not failed
43 |
44 | if __name__ == '__main__':
45 | parser = create_parser()
46 | opts = parser.parse_args()
47 | succeeded = is_valid_args(opts)
48 |
49 | print
50 | print "(V) Valid " if succeeded else "(X) Invalid", "Command line"
51 | print opts
52 |
--------------------------------------------------------------------------------
/propagate/cv.py:
--------------------------------------------------------------------------------
1 | import numpy as np
2 | from sklearn.metrics import roc_curve, auc
3 |
4 | import command_line
5 | import data
6 |
7 | def parse_commandline(args):
8 | parser = command_line.create_parser()
9 |
10 | parser.add_argument('-s,--seed', dest="seed", type=int, default=None, help="a seed for the random number generator (default: use internal logic)")
11 | parser.add_argument('-f,--folds', dest="folds", type=int, default=5, help="the number of cross-validation folds")
12 | parser.add_argument('--validation', dest="validation", type=str, default=None, help="A validation dataset, that is use 'prior' +'network' to predict 'validation'")
13 | parser.add_argument('-l,--leave-one-out', dest="loo", action='store_true', default=False, help="Perform leave-one-out cross validation")
14 |
15 | return parser.parse_args(args)
16 |
17 | def leave_one_out(network, prior, cv_func=None, **kwargs):
18 | prior_ind = np.nonzero(prior)[0]
19 | result = np.zeros(shape=(len(prior_ind),len(prior)))
20 |
21 | prior_cpy = np.copy(prior)
22 |
23 | for i in range(len(prior_ind)):
24 | prior_cpy[prior_ind[i]] = 0
25 | if i > 0:
26 | prior_cpy[prior_ind[i-1]] = prior[prior_ind[i-1]]
27 |
28 | if cv_func is None:
29 | result[i,:] = network.smooth(prior_cpy, **kwargs).flat
30 | else:
31 | result[i,:] = cv_func(network, prior_cpy, **kwargs).flat
32 | result[i,np.where((prior_cpy>0).flat)] = None
33 |
34 | return result
35 |
36 | def kfold_m(network, priors, folds, seed=None, **kwargs):
37 | np.random.seed(seed)
38 | nzind, pind = np.nonzero(priors)
39 |
40 | nz_per_prior = np.bincount(pind)
41 | if np.any(folds > nz_per_prior):
42 | raise ValueError("Folds should be less than the number of nonzero elements in prior")
43 |
44 | #for i in range(priors.shape[1]):
45 | perm = np.random.permutation(nzind.shape[0])
46 | nzind = nzind[perm]
47 | pind = pind[perm]
48 |
49 | results = np.zeros(shape=(folds, priors.shape[0], priors.shape[1]))
50 | cv_chunks = nz_per_prior // folds
51 |
52 | for i in range(folds):
53 | prior_cpy = np.copy(priors)
54 | if i0)] = None
65 |
66 | return results
67 |
68 | def kfold(network, prior, folds, seed=None, cv_func=None, **kwargs):
69 | if prior.shape[1] > 1:
70 | return kfold_m(network, prior, folds, seed, **kwargs)
71 |
72 | # shuffle the non zero indices so that each cv iteration
73 | # is contiguous in prior_ind
74 | np.random.seed(seed)
75 | prior_ind = np.copy(np.nonzero(prior)[0])
76 | np.random.shuffle(prior_ind)
77 |
78 | if folds > len(prior_ind):
79 | raise ValueError("Folds should be less than the number of elements in the prior")
80 |
81 | result = np.zeros(shape=(folds, len(prior)))
82 | cv_chunk = len(prior_ind) // folds
83 |
84 | for i in range(folds):
85 | prior_cpy = np.copy(prior)
86 | if i < folds-1:
87 | prior_cpy[prior_ind[(i*cv_chunk):((i+1)*cv_chunk)]] = 0 # remove associations
88 | else:
89 | prior_cpy[prior_ind[(i*cv_chunk):]] = 0 # remove associations
90 | if cv_func is None:
91 | result[i,:] = network.smooth(prior_cpy, **kwargs).flat
92 | else:
93 | result[i,:] = cv_func(network, prior_cpy, **kwargs).flat
94 | result[i,np.where((prior_cpy>0).flat)] = None
95 |
96 | return result
97 |
98 | def _extract_scores(labels, scores):
99 | fpr, tpr, _ = roc_curve(labels, scores)
100 | return {'tpr': tpr, 'fpr': fpr, 'auc': auc(fpr,tpr)}
101 |
102 | def roc(result, prior, aggregate=np.nanmean):
103 | scores = aggregate(result, axis=0)
104 | if scores.ndim > 1 and scores.shape[1] > 1:
105 | if prior.shape == scores.shape:
106 | return [_extract_scores(prior[:,i], scores[:,i]) for i in range(scores.shape[1])]
107 |
108 | return [_extract_scores(prior, scores[:,i]) for i in range(scores.shape[1])]
109 |
110 | return [_extract_scores(prior, scores)]
111 |
112 |
113 | if __name__ == '__main__':
114 | import sys
115 |
116 | opts = parse_commandline(sys.argv[1:])
117 | succeeded = command_line.is_valid_args(opts)
118 |
119 | if opts.prior is None:
120 | print "Prior filename must be specfied for cross validation"
121 | succeeded = False
122 |
123 | if opts.folds <= 1:
124 | print "Folds should be at least 2"
125 | succeeded = False
126 |
127 | if opts.validation is not None and not os.path.exists(opts.validation):
128 | succeeded = False
129 | print "Invalid validation filename"
130 |
131 | if succeeded:
132 | network = data.read_ppi(opts.network)
133 | prior = data.read_prior(opts.prior, network.names)
134 |
135 | if np.any(np.abs(prior) > 1.0):
136 | sys.stderr.write("Scaling prior, values outside [-1,1]\n")
137 | prior /= np.max(np.abs(prior), axis=0)
138 |
139 | network = network.normalize()
140 |
141 | if opts.loo:
142 | result = leave_one_out(network, prior, alpha=opts.alpha, eps=opts.epsilon, max_iter=opts.iterations)
143 | else:
144 | result = kfold(network, prior, opts.folds, opts.seed, alpha=opts.alpha, eps=opts.epsilon, max_iter=opts.iterations)
145 |
146 | # handle the results array
147 | roc_results = roc(result, prior != 0)
148 |
149 | for i,res in enumerate(roc_results):
150 | print opts.prior[i]
151 | print "tpr:", res['tpr']
152 | print "fpr:", res['fpr']
153 | print "auc:", res['auc']
154 | print
155 |
--------------------------------------------------------------------------------
/propagate/data.py:
--------------------------------------------------------------------------------
1 | import numpy as np
2 | import pandas as pd
3 | import scipy.sparse as sps
4 | from network import Network
5 |
6 | def _build_index(dataset, *columns):
7 | mapset = pd.DataFrame(columns=('name', 'index'), dtype=(str,int))
8 | for name_col, idx_col in columns:
9 | subset = dataset[[name_col, idx_col]]
10 | subset.columns = 'name', 'index'
11 | mapset = mapset.append(subset, ignore_index=True)
12 |
13 | mapset.drop_duplicates(inplace=True)
14 | return mapset
15 |
16 | def read_ppi_from_dataframe(dataset, from_column='from', to_column='to', confidence_column='confidence'):
17 | all_genes = pd.concat((dataset[from_column], dataset[to_column])).unique()
18 | n = len(all_genes)
19 |
20 | names = pd.DataFrame(data={'name': all_genes, 'index': range(n)})
21 |
22 | d1 = dataset.merge(names, left_on=from_column, right_on='name')
23 | d1.rename(columns={'index': 'from_index'}, inplace=True)
24 | d1.drop('name', axis=1, inplace=True)
25 | d2 = d1.merge(names, left_on=to_column, right_on='name')
26 | d2.rename(columns={'index': 'to_index'}, inplace=True)
27 | d2.drop('name', axis=1, inplace=True)
28 |
29 | d2[confidence_column].fillna(1, inplace=True)
30 | d = sps.coo_matrix((d2[confidence_column], (d2['from_index'], d2['to_index'])), shape=(n,n))
31 | sym = (d + d.T)
32 |
33 | names = _build_index(d2, (from_column, 'from_index'), (to_column, 'to_index'))
34 | names.sort(columns=('index'), inplace=True)
35 |
36 | # for some strange reason the following:
37 | # > names_series = pd.Series(index=names['name'].values, data=names['index'].values)
38 | # will convert the index to int, while the current version won't.
39 | # it does not reproduce in a 'simple' case.
40 | names_series = pd.Series(index=names.name.values, data=names['index'].values)
41 | return Network(sym, names_series)
42 |
43 | def read_ppi(filename):
44 | """ reads a ppi network from file """
45 |
46 | column_names = ('from', 'to', 'confidence', 'flag')
47 | dataset = pd.read_table(filename, header=None, names=column_names)
48 |
49 | return read_ppi_from_dataframe(dataset)
50 |
51 | def create_prior(index, names, scores):
52 | n = 1
53 | if isinstance(names, list) or isinstance(names, tuple):
54 | n = len(names)
55 | mapped_names = [index[names[x]] for x in range(n)]
56 | else:
57 | mapped_names = [index[names]]
58 |
59 | prior = np.zeros(shape=(index.shape[0], n))
60 | #mapped_names = [index[names[x]] for x in range(n)]
61 | #na_mask = (~np.isnan(mapped_names)).values
62 | #if hasattr(scores, '__getitem__'):
63 | # prior[mapped_names[na_mask].values.astype(np.int)] = scores[na_mask].reshape((np.count_nonzero(na_mask),1))
64 | #else:
65 |
66 | for i in range(n):
67 | prior[mapped_names[i].values.astype(np.int),i] = scores
68 |
69 | return np.vstack(prior)
70 |
71 | def read_prior(filenames, index):
72 | if not isinstance(filenames, list) and not isinstance(filenames, tuple):
73 | filenames = [filenames]
74 |
75 | prior = np.zeros((len(index),len(filenames)))
76 | for i, filename in enumerate(filenames):
77 | with open(filename, 'r') as f:
78 | for line in f:
79 | arr = line.strip().split()
80 | if len(arr)>1:
81 | name, score = arr
82 | prior[index[name],i] = float(score)
83 | else:
84 | prior[index[arr[0]],i] = 1.0
85 |
86 | return prior
87 |
--------------------------------------------------------------------------------
/propagate/network.py:
--------------------------------------------------------------------------------
1 | import numpy as np
2 | import numpy.linalg as la
3 | import scipy.sparse as sps
4 |
5 | class Network:
6 | def __init__(self, graph, names):
7 | self.graph = graph
8 | self.names = names
9 |
10 | def count_edges(self):
11 | return (np.count_nonzero(self.graph.diagonal()) + self.graph.nnz)/2
12 |
13 | def count_nodes(self):
14 | return self.graph.shape[0]
15 |
16 | def normalize(self):
17 | data = 1.0 / np.sqrt(self.graph.sum(1))
18 | d = sps.dia_matrix( (data.T,[0]), (len(data),len(data)) )
19 | self.graph = d * self.graph * d
20 |
21 | return self
22 |
23 | def smooth(self, y, alpha=0.6, eps=1e-5, max_iter=1000):
24 | f = np.copy(y)
25 | for i in range(max_iter):
26 | fold, f = f, alpha * self.graph * f + (1-alpha) * y
27 | if la.norm(f-fold) < eps:
28 | break
29 |
30 | return f
31 |
--------------------------------------------------------------------------------
/propagate/run.py:
--------------------------------------------------------------------------------
1 | import os.path
2 |
3 | import numpy as np
4 |
5 | import data
6 | import command_line
7 |
8 | def parse_commandline(args):
9 | parser = command_line.create_parser()
10 |
11 | parser.add_argument('--validation', dest="validation", type=str, default=None, help="A validation dataset, that is use 'prior' +'network' to predict 'validation'")
12 | return parser.parse_args(args)
13 |
14 | def validate(result, validation):
15 | import sklearn.metrics as metrics
16 | fpr, tpr, _ = metrics.roc_curve(validation>0, result)
17 | return tpr, fpr, metrics.auc(fpr, tpr)
18 |
19 | if __name__ == '__main__':
20 | import sys
21 |
22 | opts = parse_commandline(sys.argv[1:])
23 | succeeded = command_line.is_valid_args(opts)
24 |
25 | if opts.validation is not None and not os.path.exists(opts.validation):
26 | succeeded = False
27 | print "Invalid validation filename"
28 |
29 | if succeeded:
30 | network = data.read_ppi(opts.network)
31 | if opts.prior is not None:
32 | prior = data.read_prior(opts.prior, network.names)
33 | if np.any(np.abs(prior) > 1.0):
34 | sys.stderr.write("Scaling prior, values outside [-1,1]\n")
35 | prior /= np.max(np.abs(prior), axis=0)
36 | else:
37 | prior = np.ones((network.graph.shape[0],1))
38 |
39 | if opts.validation is not None:
40 | validation = data.read_prior(opts.validation, network.names)
41 |
42 | result = network.normalize().smooth(prior,
43 | alpha=opts.alpha,
44 | eps=opts.epsilon,
45 | max_iter=opts.iterations)
46 |
47 | if opts.validation is not None:
48 | tpr, fpr, auc = validate(result, validation)
49 | print "fpr: ", fpr
50 | print "tpr: ", tpr
51 | print "auc: ", auc
52 | elif opts.clusters:
53 | import analysis
54 | clusters = analysis.find_connected_ilp(network, result)
55 |
56 | for c in clusters:
57 | print ','.join(str(x) for x in c)
58 | else:
59 | o = np.argsort(result[:,0])
60 | result = result[o,:]
61 | names = network.names.index[o]
62 | for n, r in zip(names, result):
63 | print "\t".join((n, np.str.join("\t", r.astype(str))))
64 |
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/propagate/test/__init__.py:
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https://raw.githubusercontent.com/atiasnir/propagation/02abe6cda7413c68778d236e5911bba8eb78d1b9/propagate/test/__init__.py
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/propagate/test/data/cv_prior1.txt:
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1 | a 1
2 | b 1
3 | c 1
4 | d 1
5 |
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/propagate/test/data/network1.txt:
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1 | a b 1
2 | a c 1
3 | a d 1
4 | b c 1
5 | b d 1
6 | c d 1
7 | d e 0.5
8 | e f 1
9 | f g 1
10 |
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/propagate/test/data/network3.txt:
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1 | a b
2 | a c
3 |
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/propagate/test/data/prior1.txt:
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1 | a 1
2 | d 1
3 |
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/propagate/test/data/prior1a.txt:
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1 | a 1
2 | d 1
3 | b 1
4 |
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/propagate/test/data/prior2.txt:
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1 | 1956 1
2 |
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/setup.py:
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1 | from setuptools import setup, find_packages
2 |
3 | setup(
4 | name='propagate',
5 | version='0.2.1',
6 | author='Nir Atias',
7 | author_email='rinatias@gmail.com',
8 | packages=find_packages(),
9 | url='https://github.com/atiasnir/propagation',
10 | license='LICENSE.txt',
11 | description='Propagation belief graph algorithm',
12 | long_description=open('README.txt').read(),
13 | install_requires=[
14 | "numpy >= 1.8.1",
15 | "scipy >= 0.14.0",
16 | "pandas >= 0.13.0",
17 | "scikit-learn >= 0.14.1",
18 | ],
19 | package_data={'test.data' : ['*.txt']},
20 | keywords="belief propagation diffusion graph algorithm",
21 | )
22 |
23 |
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