Hi Ambrish,
Assuming that I understand correctly what you want to do, here's an example
using built-in RDKit functionality that generates a reaction fingerprint
(using default parameters, you can change these) and then converts it into
a bit vector using a simple: "if the bit is set in the origina
Thanks Greg.
I am trying to pre-calculate reaction fingerprints of all my database
reactions and store it in database, so that for any new reaction I can run
Tanimoto similarity or similar calculation and pick similar reactions. So I
decided to convert it to a BitString of fixed length, but I get y
Dear rdkit users,
I suspect a bug in AllChem.AlignMol() for some rdkit version.
Try to run this notebook http://nbviewer.jupyter.org/
gist/greglandrum/4316435/Working%20in%203D.ipynb
input [25] : AllChem.AlignMol(m2,m1,atomMap=zip(match2,match1)) seem to be
broken for me in rdkit 2016.03 and 2016.
This is just a guess but you could try doing:
AllChem.AlignMol(m2,m1,atomMap=list(zip(match2,match1)))
-greg
On Fri, Mar 24, 2017 at 3:34 PM, Fabrice Carles
wrote:
> Dear rdkit users,
>
> I suspect a bug in AllChem.AlignMol() for some rdkit version.
> Try to run this notebook http://nbviewer.
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