On 04/07/2010 02:55, Geoffrey Hutchison wrote: > > Jiahao Chen wrote: > >> I was thinking of adding some code to OpenBabel to compute electrostatic >> properties and I would appreciate your input on how such code should be >> structured. >> >> Based on my understanding of the OpenBabel code structure, it seems that >> some kind of corresponding OBDescriptors would be appropriate for doing the >> bookkeeping of figuring out if the charge model requested is capable of >> producing the respective quantities and making the appropriate >> OBChargeModel::ComputeProperty() calls... >> > Right now, OBDescriptor can't take options, but I'd suggest that we either > add this feature, or we'd have to create multiple OBDescriptors for each > charge model (e.g., with plugindefines.txt). I'd probably go with the latter.
Handling calculated properties of a molecule is a general problem - it has arisen for me when thinking about thermodynamic properties. It would be nice to develop a consistent way to doing it. Using descriptors seems the most natural way, but they need to be more versatile. I have some working code ready to upload which gives a descriptor an optional string parameter, which can be interpreted by a descriptor as it wants, maybe as multiple numeric parameters. Possibly: --append multipole(qeq,4) entropy(298,1.0) I think this would be a significant improvement. External code which defines new descriptors would need a small mod (an extra parameter on some functions). External code which just calls existing descriptors would work as before. I don't know how much impacted external code there is likely to be, but I guess there is not much. My view is that we should make this change now, but I will wait to see if there are any objections. Chris ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
