I am trying to write a series of dehydratase reactions with RDKit that
create specific double bond stereochemistry, but I have found that if
I install one double bond, it often reverses the stereochemistry on
other bonds, if they are present.
For example, I create the following molecule which
This might also be of interest, I have a Dockerfile here which builds
RDKit, including the postgresql cartridge:
https://github.com/JBEI/clusterCAD/blob/master/debian-cheminformatics/Dockerfile
Sincerely,
Tyler Backman
On Tue, Oct 3, 2017 at 2:45 AM, Greg Landrum <greg.land...@gmail.com>
Hi Jim,
MiBIG is a useful database of natural product gene clusters and
structures, which you can download in JSON format here, and use pretty
easily from within Python:
https://mibig.secondarymetabolites.org/repository.html This also
includes pathway and organism information.
Secondly, our
this with a version of Rapamycin I constructed
de-novo using SMARTS reactions for each enzyme. This one also had an
identical isomeric SMILES to the selleckchem one, but matched 39 out
of 65 atoms with itself, vs 19 out of 65 for the selleckchem
structure.
Sincerely,
Tyler Backman
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