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Configuration error
Configuration error
| import streamlit as st | |
| from rdkit.Chem import MACCSkeys | |
| from rdkit import Chem | |
| import numpy as np | |
| import pandas as pd | |
| import xgboost as xgb | |
| # import torch | |
| # import torch.nn as nn | |
| # import torch.nn.functional as F | |
| # from torch.autograd import Variable | |
| # from torch.utils.data import Dataset | |
| # import torch.utils.data | |
| # from torch_geometric.data import DataLoader | |
| # from torch_geometric.data import Data | |
| # from torch_geometric.nn import GATConv, RGCNConv, GCNConv, global_add_pool, global_mean_pool, global_max_pool, GlobalAttention, Set2Set | |
| from sklearn.metrics import f1_score, accuracy_score, average_precision_score, roc_auc_score | |
| import rdkit | |
| from rdkit.Chem.Scaffolds import MurckoScaffold | |
| # from itertools import compress | |
| # import random | |
| # from collections import defaultdict | |
| import pickle | |
| device = 'cpu' | |
| model_path = 'model/' | |
| st.set_page_config( | |
| page_title='Hello' | |
| ) | |
| st.write('# JAK inhibiition prediction app') | |
| st.sidebar.success('Select a page above') | |
| st.markdown( | |
| """ | |
| * This is an open-source app framework built specifically for JAK inhibition of a certain drug with its SMILES as input. | |
| * Suitable model(s) could be chosen for prediction based on your need (in JAK page). | |
| * Simple machine learning models, tree models, graph-based models and bert models are trained ane evaluated (results in Model Evaluation page). | |
| * Area uder the curve could also be drawn based on our test set results (in Plot AUC page). | |
| Prediction should be used with caution and just for reference. | |
| """) | |