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refactor(internbootcamp): standardize naming conventions and improve code structure

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- Rename puzzle configuration files for consistency (e.g., InChI2logP_test.json)
- Standardize class names to PascalCase (e.g., InChI2MRBootCamp -> InChI2MRbootCamp)
- Improve code structure in various bootcamp modules for better readability and maintainability
- Update import statements and file references to reflect new naming conventions
- Enhance setup.py to include rdkit dependency
This commit is contained in:
chenyongkang 2025-06-16 20:49:17 +08:00
parent fdf5d19170
commit 324d068f8d
14 changed files with 120 additions and 59 deletions
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2
internbootcamp/bootcamp/ChemStructure2Property/InChI2MRBootCamp.py
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@ -2,7 +2,7 @@ from rdkit import Chem
from rdkit.Chem import Crippen
from .InChI2logPBootCamp import InChI2logPbootcamp
class InChI2MRBootCamp(InChI2logPbootcamp):
class InChI2MRbootCamp(InChI2logPbootcamp):
def prompt_func(self, InChI) -> str:

7
internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py
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@ -8,13 +8,16 @@ from rdkit.Chem import Crippen
class InChI2logPbootcamp(Basebootcamp):
def __init__(self, max_atoms=15, min_atoms=3, elements=None, seed=None):
# super.__init__()
self.InChIGenerator = InChIGenerator(max_atoms=max_atoms, min_atoms=min_atoms, elements=elements, seed=seed)
self.tolerance_factor = tolerance_factor # 1 for 1% error consider true, 0.1 for 0.1% error true, 10 for 10% error
self.max_atoms = max_atoms
self.min_atoms = min_atoms
# self.InChIGenerator = InChIGenerator(max_atoms=max_atoms, min_atoms=min_atoms, elements=elements, seed=seed)
# self.tolerance_factor = tolerance_factor # 1 for 1% error consider true, 0.1 for 0.1% error true, 10 for 10% error
def case_generator(self) -> str:
"""
生成一组数字和目标值。
"""
self.InChIGenerator = InChIGenerator(max_atoms=self.max_atoms, min_atoms=self.min_atoms, elements=None, seed=None)
return self.InChIGenerator.generate_n_valid_inchi(1)[0]
def prompt_func(self, InChI) -> str:

4
internbootcamp/bootcamp/ChemStructure2Property/SMILES2MRBootCamp.py
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@ -4,9 +4,9 @@ from .utils import last_boxed_only_string, remove_boxed
from rdkit import Chem
from rdkit.Chem import Crippen
from .SMILES2logPBootCamp import SMILES2logPBootCamp
from .SMILES2logPBootCamp import SMILES2logPbootcamp
class SMILES2MRBootCamp(SMILES2logPBootCamp):
class SMILES2MRbootCamp(SMILES2logPbootcamp):
def prompt_func(self, SMILES) -> str:

7
internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py
View file

@ -6,16 +6,19 @@ from rdkit.Chem import Crippen
from .InChI2logPBootCamp import InChI2logPbootcamp
class SMILES2logPBootCamp(InChI2logPbootcamp):
class SMILES2logPbootcamp(InChI2logPbootcamp):
def __init__(self,min_len=5, max_len=25,
seed=None):
# super.__init__()
self.SMILESGenerator = SMILESGenerator(min_len=min_len, max_len=max_len, seed=seed)
self.min_len = min_len
self.max_len = max_len
# self.SMILESGenerator = SMILESGenerator(min_len=min_len, max_len=max_len, seed=seed)
def case_generator(self) -> str:
"""
生成一组数字和目标值。
"""
self.SMILESGenerator = SMILESGenerator(min_len=self.min_len, max_len=self.max_len, seed=None)
return self.SMILESGenerator.generate_n_valid_smiles(1)[0]
def prompt_func(self, SMILES) -> str: