error standardizing ionization
remov3 opened this issue · 1 comments
remov3 commented
Using the following SMILES string, i have encountered the following error:
USED SMILES:
standardize_smiles('[Na].[Na].O[Se](O)=O')
OUTPUT:
log.info('Ionizing %s to balance previous charge corrections', self.acid_base_pairs[ppos].name)
TypeError: tuple indices must be integers or slices, not NoneType
The command works with this SMILES
O=[Se]([O-])[O-].[Na+].[Na+]
Thank you in advance
hsiaoyi0504 commented
Maybe it's part of the issue of rdkit, but I actually think the problem is that your input SMILES is non-sense and it can't be the issue of MolVS. Do you now which version of rdkit you use? I can't read both cases through rdkit
.