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more work on sf.net issue 250

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This commit is contained in:
Greg Landrum
2012-09-13 04:40:28 +00:00
parent f0ed169827
commit a77371902f
1 changed files with 5 additions and 1 deletions
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6
Code/GraphMol/Subgraphs/Subgraphs.cpp
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@@ -47,6 +47,10 @@ namespace Subgraphs {
// in it ignore
if( useHs || bond1->getOtherAtom(atom)->getAtomicNum() != 1 ){
int bid1 = bond1->getIdx();
if (nbrs.find(bid1) == nbrs.end()) {
INT_VECT nlst;
nbrs[bid1] = nlst;
}
ROMol::OEDGE_ITER bIt2= mol.getAtomBonds(atom).first;
while(bIt2 != end){
const BOND_SPTR bond2 = mol[*bIt2];
@@ -352,7 +356,6 @@ namespace Subgraphs {
// start paths at each bond:
for (INT_INT_VECT_MAP::iterator nbi = nbrs.begin();
nbi != nbrs.end(); nbi++) {
// don't come back to this bond in the later subgraphs
int i = (*nbi).first;
// if we're only returning paths rooted at a particular atom, check now
@@ -362,6 +365,7 @@ namespace Subgraphs {
continue;
}
// don't come back to this bond in the later subgraphs
if (forbidden[i]){
continue;
}