Hello all,
We are seeking an experienced software engineer with a degree in Chemistry
to join our Cheminformatics team. Your expertise will guide decisions on
appropriate representations of chemicals and their properties, selection of
existing tools to incorporate, and evaluation of public data
hello,
I am "translating" smiles strings output in a csv file from another program
into RDKit canonical strings with this code.
If there is something that I am doing incorrectly I would appreciate the input.
thanks
brian bennion
The original smiles string
Dear Jan,
I was using 2020.03.3
I can't get to install the version 2020.03.4 which you are using.
I work with command line Anaconda on Open SUSE 15.1 Linux and installing
using:
conda install -q -y -c conda-forge rdkit
gives me version 2018.09
while installing with:
conda install -c rdkit rdkit
I've noticed that when writing a 3D molfile that has been generated by
RDKit (in my case using AllChem.EmbedMolecule) and has chirality present
that the chiral flag is not set. At least it is not always set, I can't be
exactly sure. My exact scenario is to read a chiral SMILES, convert to 3D
using
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