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* Split bonds to per-atom parts for interaction * It would help to commit test fixes also * Update Code/GraphMol/MolDraw2D/MolDraw2D.h Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Refactored code * bit info works for Morgan fps and is tested get the stubs in place everywhere else * add RDKitFP bit info too * expand atom pair info * add info for TTs * atom pairs * enable shared_ptrs for SparseBitVects in python * fix core leaks in the bulk operations * simplify the AdditionalOutput API * first pass at a useable AtomOutput from Python needs "a bit" more testing. * documentation * response to review Co-authored-by: SPKorhonen <samuli-petrus.korhonen@iki.fi>