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b/benchmark/utils.py |
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###### import ###### |
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import numpy as np |
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try: |
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from rdkit import Chem |
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from rdkit.Chem import AllChem |
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except: |
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pass |
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###### import ###### |
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def plot_hist(prefix_name, prediction, label): |
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import seaborn as sns |
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import matplotlib.pyplot as plt |
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figure_name = prefix_name + "_histogram.png" |
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positive_prediction = [prediction[i] for i in range(len(label)) if label[i]==1] |
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negative_prediction = [prediction[i] for i in range(len(label)) if label[i]==0] |
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sns.distplot(positive_prediction, hist=True, kde=False, bins=50, color = 'blue', label = 'positive') |
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sns.distplot(negative_prediction, hist=True, kde=False, bins=50, color = 'red', label = 'negative') |
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plt.legend() |
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plt.savefig(figure_name) |
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return |
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def replace_strange_symbol(text): |
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for i in "[]'\n/": |
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text = text.replace(i,'_') |
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return text |
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# xml read blog: https://blog.csdn.net/yiluochenwu/article/details/23515923 |
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def walkData(root_node, prefix, result_list): |
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temp_list =[prefix + '/' + root_node.tag, root_node.text] |
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result_list.append(temp_list) |
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children_node = root_node.getchildren() |
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if len(children_node) == 0: |
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return |
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for child in children_node: |
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walkData(child, prefix = prefix + '/' + root_node.tag, result_list = result_list) |
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def dynamic_programming(s1, s2): |
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arr2d = [[0 for i in s2] for j in s1] |
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if s1[0] == s2[0]: |
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arr2d[0][0] = 1 |
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for i in range(1, len(s1)): |
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if s1[i]==s2[0]: |
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arr2d[i][0] = 1 |
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else: |
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arr2d[i][0] = arr2d[i-1][0] |
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for i in range(1,len(s2)): |
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if s2[i]==s1[0]: |
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arr2d[0][i] = 1 |
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else: |
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arr2d[0][i] = arr2d[0][i-1] |
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for i in range(1,len(s1)): |
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for j in range(1,len(s2)): |
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if s1[i] == s2[j]: |
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arr2d[i][j] = arr2d[i-1][j-1] + 1 |
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else: |
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arr2d[i][j] = max(arr2d[i-1][j], arr2d[i][j-1]) |
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return arr2d[len(s1)-1][len(s2)-1] |
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def get_path_of_all_xml_file(): |
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input_file = "./data/all_xml" |
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with open(input_file, 'r') as fin: |
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lines = fin.readlines() |
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input_file_lst = [i.strip() for i in lines] |
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return input_file_lst |
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def remove_multiple_space(text): |
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text = ' '.join(text.split()) |
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return text |
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def nctid_2_xml_file_path(nctid): |
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assert len(nctid)==11 |
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prefix = nctid[:7] + "xxxx" |
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datafolder = os.path.join("./ClinicalTrialGov/", prefix, nctid+".xml") |
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return datafolder |
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def fingerprints_from_mol(mol): |
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fp = AllChem.GetMorganFingerprint(mol, 3, useCounts=True, useFeatures=True) |
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size = 2048 |
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nfp = np.zeros((1, size), np.int32) |
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for idx,v in fp.GetNonzeroElements().items(): |
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nidx = idx%size |
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nfp[0, nidx] += int(v) |
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return nfp |
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def smiles2fp(smiles): |
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try: |
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mol = Chem.MolFromSmiles(smile) |
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fp = fingerprints_from_mol(mol) |
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return fp |
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except: |
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return np.zeros((1, 2048), np.int32) |
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def smiles_lst2fp(smiles_lst): |
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fp_lst = [smiles2fp(smiles) for smiles in smiles_lst] |
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fp_mat = np.concatenate(fp_lst, 0) |
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fp = np.mean(fp_mat,0) |
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return fp |
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if __name__ == "__main__": |
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text = "interpret_result/NCT00329602__completed____1__1.7650960683822632__phase 4__['restless legs syndrome']__['placebo', 'ropinirole'].png" |
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print(replace_strange_symbol(text)) |
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# if __name__ == "__main__": |
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# input_file_lst = get_path_of_all_xml_file() |
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# print(input_file_lst[:5]) |
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# ''' |
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# input_file_lst = [ |
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# 'ClinicalTrialGov/NCT0000xxxx/NCT00000102.xml', |
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# 'ClinicalTrialGov/NCT0000xxxx/NCT00000104.xml', |
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# 'ClinicalTrialGov/NCT0000xxxx/NCT00000105.xml', |
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# ... ] |
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# ''' |
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# if __name__ == "__main__": |
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# s1 = "328943" |
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# s2 = "13785" |
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# assert dynamic_programming(s1, s2)==2 |
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