Dear all,
This morning I tagged the beta of the 2017.09 RDKit release in github:
https://github.com/rdkit/rdkit/releases/tag/Release_2017_09_1b1
I will try to get some conda builds up over the next day or so. These will
use the beta label so that they do not install by default; you'll need to
run
Dear rdkiters,
I am interested to capture in a single SMARTS notation aromatic systems
with several possible substitution positions (ortho, meta, para).
Is there a way using rdkit to covert for example the three structures under
in a SMARTS notation that would match the three structures when I d
Hi Kovas,
Greg has precisely pointed out the major problem of collapsing fragments
into single atoms: Searching and comparing structures.
With that warning in mind: I use pseudo atoms (e.g. "Ala", "Arg",...) to
good effect to represent amino acids in peptides and proteins. My
colleague Esben
Hi Kovas,
Thank you so much for pointing me to this github issues page and for
sharing your code! It is very helpful.
I'm having a bit of trouble with the 'react_atom_idx' property. Where did
this get set initially? If I try to run your code as written on the github
page, it does not recognize th
There should be a post in there about changing the RDKit C++ code to make that
property available. It's a very small change!
- Kovas
From: Jennifer Wei
Sent: Friday, September 29, 2017 10:51:02 AM
To: Kovas Palunas; rdkit-discuss@lists.sourceforge.net
Subjec
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