README.md in rubabel-0.2.1 vs README.md in rubabel-0.2.2

- old
+ new

@@ -118,11 +118,11 @@ Have some bonds to break?, split makes new molecules split from that bond(s) bonds = mol.matches("CO").map {|c, o| c.get_bond(o) } mol.split(*bonds) # splits between every carbon single bonded to oxygen -### Add & Delete atoms/bonds +### Add, delete, modify atoms/bonds #### Adding mol = Rubabel["OCC"] # adds a carbon, then an oxygen to last indexed atom by atomic number @@ -144,9 +144,19 @@ mol.delete(mol[0]) # -> #<Mol CO> # delete a bond: bond = mol[0].get_bond(mol[1]) mol.delete(bond) # -> #<Mol C.O> + +#### Modifying + +Can add or subtract from bonds to change bond order: + + mol = Rubabel["CC"] + mol[0].get_bond(mol[1]) + 1 # now it is a double bond + bond = mol[0].bonds.first + bond - 1 + bond.bond_order # => 1 ## Installing First, many thanks to Andreas Maunz for packaging openbabel as a gem which makes this install quite painless.