Re: [Open Babel] isotopes

2013-11-18 Thread Geoffrey Hutchison
make an isotope/mass vector a member of OBElement instead of its mass Atomic mass (in amu), but that's just me.) The problem is that the full isotope table is fairly huge and rarely used. Checking memory use, I see that in my programs, it's usually never even initialized, while the element

Re: [Open Babel] isotopes

2013-11-18 Thread Dimitri Maziuk
On 11/18/2013 01:32 PM, Geoffrey Hutchison wrote: make an isotope/mass vector a member of OBElement instead of its mass Atomic mass (in amu), but that's just me.) The problem is that the full isotope table is fairly huge and rarely used. Checking memory use, I see that in my programs, it's

[Open Babel] Fwd: stereo config

2013-11-18 Thread Craig James
As a rule, you should always include all input files you use. Otherwise we can't say much about the output you provided. On Mon, Nov 18, 2013 at 4:09 PM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 11/16/2013 11:40 AM, Dimitri Maziuk wrote: I guess now I'll have to come up with a different