TypeError: No registered converter was able to produce a C++ rvalue of type class

最近使用RDKit出现TypeError: No registered converter was able to produce a C++ rvalue of type class std::basic_string<wchar_t,struct std::cahr_traits<wchar_t>,class std::allocator<w_char_t> > from this Python object oftype float，发现RDKit的GitHub网站上已经有关于这个错误的讨论（网址）

abuhaby

• RDKit 版本：‘2019.03.4’
• 操作系统：Windows 10 64位
• Python版本：3.7
• 是否用conda：是

问题描述：
当我试图在jupyter notebook中运行以下代码时：

smiles_list = ['C(C(=O)ON','NC@@HC(O)=O']
mol_list = []
for smiles in smiles_list:
	mol = Chem.MolFromSmiles(smiles_list)
	mol_list.append(mol)
img = Draw.MolToGridImage(mol_list)
img

得到错误信息：
TypeError: No registered converter was able to produce a C++ rvalue of type class std::basic_string<wchar_t,struct std::char_traits<wchar_t>,class std::allocator<wchar_t> > from this Python object of type list

ptosco

你在遍历列表smiles_list，但是你没有把列表中的元素当成参数传递给Chem.MolFromSmiles，而是把列表直接当做参数传递给函数，你的代码应该改为

smiles_list = ['C(C(=O)O)N' , 'NC@@HC(O)=O']
mol_list = []
for smiles in smiles_list:
	mol = Chem.MolFromSmiles(smiles)
	mol_list.append(mol)
img = Draw.MolsToGridImage(mol_list)

或者更简洁的方式

mol_list = [Chem.MolFromSmiles(smiles) for smiles in smiles_list]
img = Draw.MolsToGridImage(mol_list)

导致该错误的主要原因是传递给Chem.MolFromSmiles函数的变量类型错误，正常的参数类型应该是字符串类型。