Hi all,
I am having an issue using the Smarts based Reaction transformations in
RDKit. This is a weird transformation, but I wanted to replace any or all
of the protons on an aromatic ring with an F.
The original transformation that I tried was:
c(F)c
But that didn't work. So then I tried
Hi,
I installed RDKit
python -c 'from rdkit import rdBase; print rdBase.rdkitVersion'
2014.09.2
with conda.
Before, I used molecular descriptors as explained here:
http://www.rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html
For example,
Descriptors.fr_Al_COO
However, in the
Hi Matthew,
On Fri, Jan 30, 2015 at 11:06 PM, Matthew Lardy mla...@gmail.com wrote:
I am having an issue using the Smarts based Reaction transformations in
RDKit. This is a weird transformation, but I wanted to replace any or all
of the protons on an aromatic ring with an F.
The original
Hi Soren,
The functions should definitely still be there.
In [1]: from rdkit import rdBase
In [2]: rdBase.rdkitVersion
Out[2]: '2014.09.2'
In [3]: from rdkit import Chem
In [4]: from rdkit.Chem import Descriptors
In [5]: m = Chem.MolFromSmiles('c1c1NCOC')
In [6]: Descriptors.fr_Al_COO(m)
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