Re: [Rdkit-discuss] Boc Deprotection

2019-10-03 Thread Hongbin Yang
rg Cc: rdkit-discuss@lists.sourceforge.net Subject: Re:[Rdkit-discuss] Boc Deprotection Hi Sean, The problem in this case is that in a non-kekulized SMILES, an aromatic nitrogen atom binding with a hydrogen should be symbolised as “[nH]”. The “H” is compulsory. So you can change your reacti

Re: [Rdkit-discuss] Boc Deprotection

2019-10-03 Thread Sean Stromberg
@lists.sourceforge.net Subject: Re:[Rdkit-discuss] Boc Deprotection Hi Sean, The problem in this case is that in a non-kekulized SMILES, an aromatic nitrogen atom binding with a hydrogen should be symbolised as “[nH]”. The “H” is compulsory. So you can change your reaction into "[#7:1]C(=O)OC

Re: [Rdkit-discuss] Boc Deprotection

2019-10-02 Thread Hongbin Yang
Hi Sean, The problem in this case is that in a non-kekulized SMILES, an aromatic nitrogen atom binding with a hydrogen should be symbolised as “[nH]”. The “H” is compulsory. So you can change your reaction into "[#7:1]C(=O)OC(C)(C)C>>[#7H:1]" Best, Hongbin Yang 杨弘宾, Ph.D. Research: Toxico