[Open Babel] isotopes in graphic formats

2017-06-29 Thread chubukov
I don't see any option to display the presence of specific isotopes when creating graphics from openbabel (i.e. converting to PNG or SVG). For instance, glucose and 13C6-glucose give me the same PNG image. Is this capability not available or am I missing something simple? Thanks. -- View this

[Open Babel] Babel on Extreme Systems

2017-06-29 Thread Nathan Jenkins via OpenBabel-discuss
I realize OpenBabel is not designed for dealing with extreme systems, but I really appreciate offloading some of my work to it. I haven't written a minimal test case yet, so I can't submit a bug report just yet. Essentially I am using OBConversion to read protein complexes from PDB-like files w

Re: [Open Babel] Babel on Extreme Systems

2017-06-29 Thread Noel O'Boyle
The kekulization code has been replaced in the development version (available from Github). Note that there are also other changes so you should do this with caution. - Noel On 29 June 2017 at 04:57, Nathan Jenkins via OpenBabel-discuss wrote: > I realize OpenBabel is not designed for dealing wi