import sys
sys.path.append('./util/')
from mol_tree import MolTree
data_mol_tree = []
for idx in range(5):
smiles = data[idx]
mol_tree = MolTree(smiles)
mol_tree.recover()
mol_tree.assemble()
data_mol_tree.append(mol_tree)
mol_tree
报错:
RDKit ERROR: [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted
[07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted
RDKit ERROR: [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted
[07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted
报错指出氮原子 #1 的显式价数为6,超过了允许的最大价数。
请问这个错误,影响后续的预训练和模型的精度性能吗?
运行代码:
报错: RDKit ERROR: [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted RDKit ERROR: [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted [07:38:26] Explicit valence for atom # 1 N, 6, is greater than permitted 报错指出氮原子 #1 的显式价数为6,超过了允许的最大价数。 请问这个错误,影响后续的预训练和模型的精度性能吗?