Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles

2019-09-24 Thread Peter S. Shenkin
ni-Tabar > *Sent:* Tuesday, September 24, 2019 6:55 PM > *To:* RDKit Discuss > *Subject:* [Rdkit-discuss] Problems with SMILES using MolFromSmiles > > > > Hello, > > > > I have noticed that RDKit have some problems with some SMILES when trying > to use MolF

Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles

2019-09-24 Thread Scalfani, Vincent
, September 24, 2019 6:55 PM To: RDKit Discuss Subject: [Rdkit-discuss] Problems with SMILES using MolFromSmiles Hello, I have noticed that RDKit have some problems with some SMILES when trying to use MolFromSmiles. With further attention, I have noticed that all of these SMILES include nitrogen atoms

[Rdkit-discuss] Problems with SMILES using MolFromSmiles

2019-09-24 Thread Navid Shervani-Tabar
Hello, I have noticed that RDKit have some problems with some SMILES when trying to use MolFromSmiles. With further attention, I have noticed that all of these SMILES include nitrogen atoms. Some examples include: [NH3]CCC(=O)[O] NC(=[NH2])C(=O)[O] NC(=[NH2])[CH2].C(=O)=O CNC(=[NH2])C(=O)[O]