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This commit is contained in:
MaiziXiao 2025-04-17 11:21:14 +00:00
parent a46c209eb4
commit 3460accfe9
1 changed files with 3 additions and 5 deletions
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8
opencompass/datasets/smolinstruct.py
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@ -4,10 +4,6 @@ from collections import defaultdict
import numpy as np import numpy as np
from datasets import Dataset, DatasetDict, load_dataset from datasets import Dataset, DatasetDict, load_dataset
from nltk.translate.meteor_score import meteor_score
from rdkit import Chem
from rdkit.Chem import DataStructs
from rdkit.Chem.rdFingerprintGenerator import GetMorganGenerator
from opencompass.openicl.icl_evaluator.icl_base_evaluator import BaseEvaluator from opencompass.openicl.icl_evaluator.icl_base_evaluator import BaseEvaluator
from opencompass.registry import (ICL_EVALUATORS, LOAD_DATASET, from opencompass.registry import (ICL_EVALUATORS, LOAD_DATASET,
@ -369,6 +365,7 @@ class FTSEvaluator(BaseEvaluator):
pred = pred[0] pred = pred[0]
detail = {'pred': pred, 'answer': ans} detail = {'pred': pred, 'answer': ans}
# 将 SMILES 转换为 RDKit 分子对象 # 将 SMILES 转换为 RDKit 分子对象
from rdkit import Chem
mol1 = Chem.MolFromSmiles(pred) mol1 = Chem.MolFromSmiles(pred)
mol2 = Chem.MolFromSmiles(ans) mol2 = Chem.MolFromSmiles(ans)
if mol1 is None or mol2 is None: if mol1 is None or mol2 is None:
@ -379,9 +376,11 @@ class FTSEvaluator(BaseEvaluator):
# 生成 Morgan 指纹（等同于 ECFP4） # 生成 Morgan 指纹（等同于 ECFP4）
# fp1 = AllChem.GetMorganFingerprintAsBitVect(mol1, radius=2, nBits=2048) # fp1 = AllChem.GetMorganFingerprintAsBitVect(mol1, radius=2, nBits=2048)
# fp2 = AllChem.GetMorganFingerprintAsBitVect(mol2, radius=2, nBits=2048) # fp2 = AllChem.GetMorganFingerprintAsBitVect(mol2, radius=2, nBits=2048)
from rdkit.Chem.rdFingerprintGenerator import GetMorganGenerator
generator = GetMorganGenerator(radius=2, fpSize=2048) generator = GetMorganGenerator(radius=2, fpSize=2048)
fp1 = generator.GetFingerprint(mol1) fp1 = generator.GetFingerprint(mol1)
fp2 = generator.GetFingerprint(mol2) fp2 = generator.GetFingerprint(mol2)
from rdkit.Chem import DataStructs
similarity = DataStructs.TanimotoSimilarity(fp1, fp2) * 100 similarity = DataStructs.TanimotoSimilarity(fp1, fp2) * 100
detail['score'] = similarity detail['score'] = similarity
avg_score += similarity avg_score += similarity
@ -406,7 +405,6 @@ class MeteorEvaluator(BaseEvaluator):
'error': 'predictions and references have different ' 'error': 'predictions and references have different '
'length' 'length'
} }
avg_score = 0 avg_score = 0
details = [] details = []
for pred, ans in zip(predictions, references): for pred, ans in zip(predictions, references):