On 11 January 2012 16:20, Geoff Hutchison <ge...@geoffhutchison.net> wrote:
>> My code snippet (based on the example from the OBChargeModel
>> documentation) is as follows:
>
> Have you created an OBConversion object? We changed the way plugins are
> loaded in OB 2.3.x, and it currently requires that an OBConversion object is
> created to find plugins. This will be fixed in 2.4, but that doesn't help you
> now.
Yes, I have created an OBConversion object prior to the given snippet,
and successfully used it to create the OBMol used there.
>> OBChargeModel obCharges = OBChargeModel("mmff94", true);
>
> You just created a default OBChargeModel object, but gave it an MMFF94 label
> -- that doesn't actually bring any of the code along with it.
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
OBChargeModel::FindType("mmff94") to return non-null but not a working
object. What should I have called instead to bring in code with it?
Thanks for your help,
Toby
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