[Rdkit-devel] A new RDKit developer + InChI support

[Greg L. <gre...@gm...>]

Dear all,

Two things I'm really happy to announce:

1) A new developer on the open-source RDKit project: Eddie Cao. Eddie
has done some great stuff with the RDKit at work, so it's very cool to
have him contributing to the open-source project as well.

2) The addition of InChI support to the RDKit. This is another
open-source contribution from Novartis. It is one of Eddie's projects.

The RDKit InChI support is currently in a branch:
https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/InChI_13June2011
It requires the InChI source code to be available. Instructions are here:
http://rdkit.svn.sourceforge.net/viewvc/rdkit/branches/InChI_13June2011/External/INCHI-API/README?revision=1748

Once you have the code installed, you can convert molecules to InChI:

In [2]: inchi = Chem.MolToInchi(Chem.MolFromSmiles('c1ccccc1C(=O)O'))
In [3]: print inchi
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

and then convert the InChIs to InChI keys:

In [4]: print Chem.InchiToInchiKey(inchi)
WPYMKLBDIGXBTP-UHFFFAOYSA-N

There is also experimental and partial support for converting InChI
back into a molecule:

In [5]: m2 = Chem.MolFromInchi(inchi)
In [6]: print Chem.MolToSmiles(m2)
O=C(O)c1ccccc1

Note that this last bit is not something InChI is actually designed
for, so it's probably not a good idea to rely on it.

We'll merge the changes from the branch back onto the trunk early next
week. In the meantime, any feedback/suggestions/comments is welcome.

Best,
-greg