-O))=O',
sanitize=True) # case 1 coordinate bonds
assert rdmol is not None
print(rdmol)
Il giorno mar 22 mar 2022 alle ore 15:13 Jan Halborg Jensen <
jhjen...@chem.ku.dk> ha scritto:
> Hi Marco
>
> You can define dative bonds like
> this: C1CO->[Fe+2](O)(<-OC1)(
Dear RDKitters,
I am struggling with working organometals and coordination complexes.
with a small team, we are creating a series of recommendations to draw
correctly organometals (catalyst, complexes, etc), so that we can use them
in our chemoinformatics pipeline.
I know it is a horrible mess out
Dear Colleagues,
I recently came across this
https://pypi.org/project/rdkit-pypi/
is pip going to be supported officially by the dev community? any plan?
getting out of the conda dependency might be beneficial to get
slightly slimmer docker images.
Thanks
cheers,
m
__
Hi Folks,
We are building a tool that generates libraries of compounds based on a
list of reactants and a set of compatible reactants, and allows selection
of the products.
We define the process as "product-based reactant selection" from an old
paper (at the end of the day we need to make these co
Dear RDKitters,
I am devising some metrics to score chemical routes for my colleagues in
process chemistry.
One such metrics involves the usage of the atomic oxidation number
https://www.periodni.com/oxidation_numbers_calculator.php
I have a python script that does it, using an electro-negativity t
Dear Colleagues,
I am looking for matched molecular pairs in a set of compounds using a
custom definition of the bonds to be cut, because I am interested in a
small set of transformations, that I define as SMARTS in the fragmentation
step.
It would be ideal to define the smirks, but I guess that is
Dear Colleagues,
I recently came across some notes from Noel and Roger about this molecular
hashing.
https://baoilleach.blogspot.com/2018/01/implementing-sayle-tautomer-hash-with.html
https://nextmovesoftware.com/blog/2013/04/25/finding-all-types-of-every-mer/#footnote-1
https://nextmovesoftware.c
Dear Andrew,
I had some time to set an environment for it and test it: it works fine, as
far as my tests go. I will switch to this version and to the latest RDKIT
now.
Thanks a lot for your help.
some questions:
Is there any plan to:
include MCS as a fragmentation method?
extend to matched series
Dear Colleagues,
I just installed on conda env the new rdkit version
and wanted to try mmpdb but upon testing I got the error below
reverting back to rdkit=2017.09.3.0 it works fine (I still get some errors
but it goes thrugh)
It is a bug, am I doing anything obviously wrong?
Any help will be hi
Dear All,
we are looking for someone with AI skills to do chemoinformatics work at
Syngenta,
knowledge of RDKit is, of course, part of the required skill-set.
Have a look here:
https://www.linkedin.com/feed/update/urn:li:activity:6392826810215727104
or apply directly here
https://syngentacrop.tal
+1 to the MolVS project as well.
cheers
marco
2018-01-16 18:19 GMT+01:00 JP :
> Joining the fray, +1 for MolVS
>
> On 16 January 2018 at 16:00, Brian Cole wrote:
>
>> +1 to the MolVS project as well.
>>
>> Perhaps an easy bite-size project is to incorporate the open source mae
>> parser code i
", so this pattern
> corresponds to a donor separated by three ring bonds from an acceptor.
>
> This will, unfortunately, also match the case where the donor and acceptor
> are adjacent to each other in a 5 membered ring. If it's important than you
> not match that, you&
Dear Colleagues,
I am working on intramolecular hydrogen bonds, formed between
donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper:
Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601.
I will use SMARTS and RDKIT to identify and classify IMHB.
I see from documentation
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