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""" |
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Created on Wed Oct 30 09:14:55 2024 |
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@author: BM109X32G-10GPU-02 |
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""" |
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import numpy as np |
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from rdkit.Chem import AllChem |
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from sklearn.datasets import make_blobs |
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import json |
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import numpy as np |
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import math |
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from scipy import sparse |
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from sklearn.metrics import median_absolute_error,r2_score, mean_absolute_error,mean_squared_error |
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from langchain.tools import BaseTool |
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import pandas as pd |
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from rdkit import Chem |
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import pickle |
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from sklearn.ensemble import RandomForestRegressor |
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def split_string(string): |
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result = [] |
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for char in string: |
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result.append(char) |
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return result |
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def main(sm): |
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inchis = list([sm]) |
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rts = list([0]) |
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smiles, targets,features = [], [],[] |
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for i, inc in enumerate(inchis): |
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mol = Chem.MolFromSmiles(inc) |
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if mol is None: |
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continue |
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else: |
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smi =AllChem. GetMorganFingerprintAsBitVect(mol,1024) |
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smi = smi.ToBitString() |
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a = split_string(smi) |
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a = np.array(a) |
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features.append(a) |
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targets.append(rts[i]) |
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features = np.asarray(features) |
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targets = np.asarray(targets) |
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X_test=features |
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Y_test=targets |
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n_features=10 |
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model = RandomForestRegressor(n_estimators=100) |
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load_homo = pickle.load(open(r"tool/orbital/homo.dat", 'rb')) |
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load_lumo = pickle.load(open(r"tool/orbital/lumo.dat", 'rb')) |
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Y_homo= load_homo.predict(X_test) |
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Y_lumo = load_lumo.predict(X_test) |
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homo = float(Y_homo) |
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lumo = float(Y_lumo) |
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return homo, lumo |
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class homolumo_predictor(BaseTool): |
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name: str = "homolumo_predictor" |
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description: str = ( |
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"Input SMILES , returns the HOMO/LUMO (Highest Occupied Molecular Orbital (HOMO) \ |
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and Lowest Unoccupied Molecular Orbital)." |
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) |
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def __init__(self): |
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super().__init__() |
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def _run(self, smiles: str) -> str: |
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mol = Chem.MolFromSmiles(smiles) |
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if mol is None: |
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return "Invalid SMILES string" |
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Y_homo, Y_lumo = main( str(smiles) ) |
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return f"The HOMO is predicted to be {'{:.2f}'.format(Y_homo)} eV , the LUMO is predicted to be {'{:.2f}'.format(Y_lumo)} eV" |
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async def _arun(self, smiles: str) -> str: |
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"""Use the tool asynchronously.""" |
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raise NotImplementedError() |
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