On Wed, Apr 16, 2014 at 8:16 AM, paul.czodrow...@merckgroup.com wrote:
I have used this citation:
RDKit, Open-Source Cheminformatics. http://www.rdkit.org.
There has not (yet) been an RDKit paper published, so there's no official
citation. Paul's suggestion above is what I would also use.
Thanks very much Paulo.
Yours,
Toby
--
InhibOx Ltd
On 15 April 2014 00:25, Paolo Tosco paolo.to...@unito.it wrote:
Dear Toby,
I checked the MMFF literature and indeed that hydrogen must be type 29; I
just submitted a pull request with the bug fix. Apparently the test case
that you
On 4/16/2014 1:55 AM, Greg Landrum wrote:
On Wed, Apr 16, 2014 at 8:16 AM, paul.czodrow...@merckgroup.com
mailto:paul.czodrow...@merckgroup.com wrote:
I have used this citation:
RDKit, Open-Source Cheminformatics. http://www.rdkit.org.
There has not (yet) been an RDKit paper
Hi there RDKitters,
This is probably an easy one, but I cannot find anything in the docs or the
mailing list.
I have a tuple of atom Ids (e.g. 21,22,24,26,27) and a mol and I would like
to extract the substructure (molecule) which matches those indices. Note
that in my case this will be a
Hi JP,
I think smol = Chem.PathToSubmol(mol, path), where path is a list of
indices, will do what you want.
Best,
Christos
Christos Kannas
Researcher
Ph.D Student
Mob (UK): +44 (0) 7447700937
Mob (Cyprus): +357 99530608
[image: View Christos Kannas's profile on
5 matches
Mail list logo