Did «I tried many different ways» include the page on sourceforge,
i.e.
https://sourceforge.net/projects/rdkit/lists/rdkit-discuss/unsubscribe
-- which equally helps in case the password has to be reset?
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In short: while mechanically possible, how is this better than
running conda directly?
As a two part MWE shared below, it is possible to redirect e.g.,
Debian's CPython interpreter into e.g., Miniconda's subfolder
containing the other interpreter and launch a script (e.g., loop.py)
residing in thi
Dear theoz,
thanks for reminding about release 2020.09.1.0, less than a day
old.[1] Assuming you refer currently using release 2019.03.6 I
added to conda by the instruction of
conda install -c conda-forge rdkit
I would wait a little for an update because a) the relevant repository
for conda-for
Hi Markus,
I'm puzzled for two reasons:
+ My first guess was that the atom block were incomplete -- not
because of the missing charge (even the old V2000 format presented
by Dalby et al. J. Chem. Inf. Comput. Sci. 32, 1992, 244--255
allowed charges), but by number of columns. Thus, I passe
Hi Thomas,
could your report be already backed by the section titled «Working with
2D molecules: Generating Depictions» of the upper half of page
https://www.rdkit.org/docs/GettingStartedInPython.htm
about the 2020.03.1 documentation with the following example?
8>< begin snippet ---
>
Starting with lists consisting of a compound identifier, an explicit space,
and a SMILES string, I would like to generate illustrations about these
structures including RDKit's atom indices. What is puzzling to me is that
consistently the last entry / compound list is converted into a structure
re
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