#!/usr/bin/env python3 from icosagon.data import Data import os import pandas as pd from bisect import bisect_left import torch def index(a, x): i = bisect_left(a, x) if i != len(a) and a[i] == x: return i raise ValueError def main(): path = '/pstore/data/data_science/ref/decagon' df_combo = pd.read_csv(os.path.join(path, 'bio-decagon-combo.csv')) df_effcat = pd.read_csv(os.path.join(path, 'bio-decagon-effectcategories.csv')) df_mono = pd.read_csv(os.path.join(path, 'bio-decagon-mono.csv')) df_ppi = pd.read_csv(os.path.join(path, 'bio-decagon-ppi.csv')) df_tgtall = pd.read_csv(os.path.join(path, 'bio-decagon-targets-all.csv')) df_tgt = pd.read_csv(os.path.join(path, 'bio-decagon-targets.csv')) lst = [ 'df_combo', 'df_effcat', 'df_mono', 'df_ppi', 'df_tgtall', 'df_tgt' ] for nam in lst: print(f'len({nam}): {len(locals()[nam])}') print(f'{nam}.columns: {locals()[nam].columns}') genes = set() genes = genes.union(df_ppi['Gene 1']).union(df_ppi['Gene 2']) \ .union(df_tgtall['Gene']).union(df_tgt['Gene']) genes = sorted(genes) print('len(genes):', len(genes)) drugs = set() drugs = drugs.union(df_combo['STITCH 1']).union(df_combo['STITCH 2']) \ .union(df_mono['STITCH']).union(df_tgtall['STITCH']).union(df_tgt['STITCH']) drugs = sorted(drugs) print('len(drugs):', len(drugs)) data = Data() data.add_node_type('Gene', len(genes)) data.add_node_type('Drug', len(drugs)) print('Indexing rows...') rows = [index(genes, g) for g in df_ppi['Gene 1']] print('Indexing cols...') cols = [index(genes, g) for g in df_ppi['Gene 2']] indices = list(zip(rows, cols)) indices = torch.tensor(indices).transpose(0, 1) values = torch.ones(len(rows)) print('indices.shape:', indices.shape, 'values.shape:', values.shape) adj_mat = torch.sparse_coo_tensor(indices, values, size=(len(genes),) * 2) adj_mat = (adj_mat + adj_mat.transpose(0, 1)) / 2 print('adj_mat created') fam = data.add_relation_family('PPI', 0, 0, True) rel = fam.add_relation_type('PPI', adj_mat) if __name__ == '__main__': main()