Re: [Open Babel] Charged formula

2011-03-21 Thread Andrew Dalke
Hi, On Mar 17, 2011, at 5:21 AM, Chris Morley wrote: > It was added because Andrew Dalke requested it, although at the > moment I > can't find where. Perhaps it was from On Nov 11, 2010, at 5:28 AM, Andrew Dalke wrote: > 10) Shouldn't the molecular formula for "[NH4+]" include > the total form

[Open Babel] how to access getAlias() in perl

2011-03-21 Thread Igor Filippov [Contr]
Dear Colleagues, I need to implement in Perl a procedure which is C++ looks like the following: AliasData *ad; ad = (AliasData *) a->GetData(OBGenericDataType::SetData); if (ad != NULL && ad->GetAlias() == "Xx") This is what I have at the moment and it does not work unfortunately: