On Wed, May 23, 2012 at 2:24 PM, JP jeanpaul.ebe...@inhibox.com wrote:
This molecule with no atoms being valid is a questionable design decision
(not your fault of course, you are just implementing a spec).
I think that the smiles writer should not write an empty molecule (you could
change
Excuse the Cheminformatics 101 question.
I have two molecules. Is there a way in RDKit how I can get the
largest possible substructure between the two input molecules?
I understand this can be done with subgraph isomorphism techniques, is
there some out-of-the-box functionality for this?
Does
On Fri, May 25, 2012 at 4:13 PM, JP jeanpaul.ebe...@inhibox.com wrote:
Excuse the Cheminformatics 101 question.
I have two molecules. Is there a way in RDKit how I can get the
largest possible substructure between the two input molecules?
I understand this can be done with subgraph
The Great Dalke strikes again!
Thanks Gianluca, now that you point it out I remember reading about
this in this mailing lists...
Perhaps I should have done a search before posting...
. .
|
~
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Jean-Paul Ebejer
Early Stage Researcher
On 25 May 2012 15:27, Gianluca Sforna gia...@gmail.com
Hi,
One potential improvement that may help is to use Python's warning package. If
RDKit generates warnings using this package, then user can control whether they
want the empty SMILES to return None silently or raise an exception.
Eddie
On May 24, 2012, at 11:06 PM, Greg Landrum wrote:
On
On 23/05/12 13:24, JP wrote:
The generator is going to give me an empty (third) molecule? So I
have to always dirty my code with m.GetNumAtoms() 0 in that loop.
What is the empty molecule is at the end of the file (ouch)?
I'm curious about this point in particular. I don't know the
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