I've added two new SMILES output options: (1) "R" - do not reuse bond symbols (e.g. c1ccccc1Oc2ccccc2). This is currently in the OpenSMILES spec though I hope it will be removed. (Note to self: check that it causes an error message if number of rings > 99.) This may be useful for people who want to count up the number of rings or to avoid confusion for some reason.
(2) "o <ordering>" This allows the user to specify the canonical labels, which willl correspond to the output ordering if labelled in a depth-first manner. Simply put, if you want to generate a particular SMILES ordering, this will allow you to do it. One thing to note is that for regular SMILES output, multiple bonds are favoured over single bonds (whatever the canonical labels). For this user-specified ordering, this guideline is not applied. - Noel ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
