Re: [Open Babel] Using OBChargeModel to calculate MMFF94 partial charges.

2012-01-15 Thread Geoff Hutchison
> Then I'm doubly confused as to why having that line changes the > behaviour of the code beneath it. My guess was that, for whatever > reason, OBConversion is not pulling in the charge models and that my > botched line above is pulling in enough for If you like, send me the code, and I'll take a

Re: [Open Babel] Sum of Gasteiger Partial Charges

2012-01-15 Thread Geoff Hutchison
> I am trying to assign the Gasteiger partial charges to all the atoms. > However, when I implemented the algorithm in molchrg.cpp (separate from > OpenBabel), the sum of my partial charges is always 0 whereas the sum of > OpenBabel partial charges is sometimes 0, -1, or 1. Open Babel has "seed