Hi,
Another case of 'my rdkit doesn't work'.
I have been trying to get it working for a very long time now (on and off
for the last few days). I would really like to use the ETKDG function of
this software to generate the 3D conformers of ligands for a virtual
screening library.
I have tried to
show the list of packages it's
> going to install and prompt for whether or not you want to proceed. Please
> check that the python version listed is 2.7.13-1.
>
> Many apologies for the problems. This was a mistake by the anaconda team
> and it's made a mess.
>
> Best,
Hi all,
I have a .smi file which has a number of smiles strings in it. I would like
to generate a single 3D conformer using ETKDG for every smiles string in
the list, and then get the output as a single .mol2 file.
I am very new to rdkit and even python, and as much as i'd to do this
myself, I ne
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