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.