Closed merkys closed 3 years ago
Thanks for these patches! But the one for xdrawchem/molecule_smiles.cpp seems incomplete:
I suggest the following:
--- xdrawchem/molecule_smiles.cpp.orig 2017-01-09 12:25:32 UTC
+++ xdrawchem/molecule_smiles.cpp
@@ -254,8 +254,6 @@ void Molecule::FromSMILES( QString sm )
DPoint *thisDPoint;
- OpenBabel::OBElementTable etable;
-
std::vector < OpenBabel::OBNodeBase * >::iterator ait;
std::map < OpenBabel::OBAtom *, DPoint * >hashit;
@@ -265,9 +263,9 @@ void Molecule::FromSMILES( QString sm )
qInfo() << "Adding OBAtom: " << i++ << " of element#: " <<
thisAtom->GetAtomicNum() << " type: " <<
- etable.GetSymbol(thisAtom->GetAtomicNum()) ;
+ OBElements::GetSymbol(thisAtom->GetAtomicNum()) ;
thisDPoint = new DPoint;
- tmp_element = etable.GetSymbol( thisAtom->GetAtomicNum() );
+ tmp_element = OBElements::GetSymbol( thisAtom->GetAtomicNum() );
tmp_element_mask = tmp_element;
tmp_element_mask.fill( ' ' ); // fix the mask characters
@@ -292,7 +290,7 @@ void Molecule::FromSMILES( QString sm )
OpenBabel::OBBond * thisBond;
- std::vector < OpenBabel::OBEdgeBase * >::iterator bit;
+ std::vector < OpenBabel::OBBond * >::iterator bit;
for ( thisBond = myMol.BeginBond( bit ); thisBond; thisBond = myMol.NextBond( bit ) ) {
addBond( hashit[thisBond->GetBeginAtom()], hashit[thisBond->GetEndAtom()], 1, thisBond->GetBondOrder(), QColor( 0, 0, 0 ), true );
}
Closes #16