## atom.alternate = [] ## atom.element = 'H' ## atom.number = -1 ## atom.occupancy = 1.0 ## atom.conformation = 0 ## atom.temperatureFactor = 0.0 ## atom.babel_atomic_number = a[2] ## atom.babel_type = a[3] ## atom.babel_organic=1 ## bond = Bond( a[1], atom ) from Pmv.moleculeViewer import MoleculeViewer mv = MoleculeViewer() mv.addMolecule(mol) mol.bondsflag = 1 mv.lines(mol) v = [] l = [] g = mv.Mols[0].geomContainer.geoms['lines'] vc = len(g.vertexSet) scale = [0, 1, -1, 2, -2, 3, -3, 4, -4] add = -1 ## for b in bonds: ## if b.bondOrder>1: ## b.bondOrder = 5 ## break for b in bonds: n = b.bondOrder
## atom.alternate = [] ## atom.element = 'H' ## atom.number = -1 ## atom.occupancy = 1.0 ## atom.conformation = 0 ## atom.temperatureFactor = 0.0 ## atom.babel_atomic_number = a[2] ## atom.babel_type = a[3] ## atom.babel_organic=1 ## bond = Bond( a[1], atom ) from Pmv.moleculeViewer import MoleculeViewer mv = MoleculeViewer() mv.addMolecule(mol) mol.bondsflag = 1 mv.lines( mol ) v = [] l = [] g = mv.Mols[0].geomContainer.geoms['lines'] vc = len(g.vertexSet) scale = [0, 1, -1, 2, -2, 3, -3, 4, -4] add = -1 ## for b in bonds: ## if b.bondOrder>1: ## b.bondOrder = 5 ## break for b in bonds: n = b.bondOrder