Re: [Open Babel] Creating a Symmetric Disulfide Containing SMILES string

2018-07-03 Thread Benjamin Bucior
John, Is this the SMILES you're trying to generate from the first thiol? S(CCC(=O)NC1CCN(CC1)Cc1c1)SCCC(=O)NC1CCN(CC1)Cc1c1 Assuming so, my favorite shortcut is by using a dot-disconnected SMILES . Attaching the n

Re: [Open Babel] Creating a Symmetric Disulfide Containing SMILES string

2018-07-03 Thread John Michael Bruning
#3110 *** From: Benjamin Bucior Sent: Tuesday, July 3, 2018 3:32:33 PM To: John Michael Bruning Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] Creating a Symmetric Disulfide Containing SMILES string John, Is this the SMILES you're trying t