Hi Rafal,
Before I provide something of an answer, a really important remark:
There is almost no imaginable real-world situation where the time that
counting the number of Hs takes is actually important, so it's not really
worth worrying about.
The other method I could think of, and one that
On Thu, Mar 14, 2019 at 2:12 AM Marco Podda
wrote:
> awesome! Just what I was trying to achieve!
>
Great.
>
> Just one additional question, although it's more curiosity than anything.
> I am supposing that if you "lose" the parent molecule, it is not
> possible to go back and retrieve it
Hi Francois,
It doesn't look like the debichem guys are doing python3 builds. It would
be worth asking them about though.
-greg
On Thu, Mar 14, 2019 at 4:57 AM Francois Berenger wrote:
> Hello,
>
> I know where to find packages for python-2.7.
> No idea for python 3 though.
>
> Thanks,
> F.
>
Hello,
I know where to find packages for python-2.7.
No idea for python 3 though.
Thanks,
F.
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Dear Greg,
awesome! Just what I was trying to achieve!
I mistakenly thought maxDepth would be > 0 without trying.
Just one additional question, although it's more curiosity than anything.
I am supposing that if you "lose" the parent molecule, it is not
possible to go back and retrieve it
The problem is this line:
>
core_smiles_2='C1=C/C2=C/c3ccc4n3[Zn]n3/c(cc/c3=C/C3=N/C(=C\4)C=C3)=C\C1=N2'
Python is interpreting the \4 as an escape sequence. You either need to
double the backslash or use an "r string" to protect the backslash from
being interpreted that way. That is, either of
Ok, thanks. I figured as much, but wanted to avoid going the long way
around if I didn't have to.
On Wed, 13 Mar 2019 at 12:06, Greg Landrum wrote:
> Hi James,
>
> There's not currently anything implemented for this aside from manually
> splitting the file using string operations.
>
> The
Hi James,
There's not currently anything implemented for this aside from manually
splitting the file using string operations.
The reason the RDKit does not have a Supplier for working with RDFiles is
the general lack of publicly available collections of RDFiles that could be
used for testing.
If
I know there are MolSuppliers and ForwardMolSuppliers for handling multiple
entries in a stream-like way from SDFiles, but I don’t see a reaction
equivalent for RDFiles. My use case is one in which users have submitted
multiple sketched reactions as RXN, for each to be validated and considered
on
Hello everyone,I meet a problem that I don’t understand how it happens and how to solve it.First, I generate an rdkit_object from reading a mol file(Porphyrin molecule). Then generate Smiles from the rdkit_object and save the Smiles string in a parameter. Then use the parameter to generate
Hello group,
Is there any fast way to count all hydrogen atoms in molecule?
The only idea which I have is:
sum([atom.GetTotalNumHs() for atom in mol.GetAtoms() ])
which probably is not the most optimal because it require iteration
over atom at python end.
For all other atoms I found such
Hi Lukas,
I did a Mac build for python 3.6 this morning and put it in my channel with
a beta label.
You can install it like this:
conda install -c greglandrum/label/beta rdkit
Please let me know if you hit any problems
-greg
On Tue, Mar 12, 2019 at 11:40 AM Greg Landrum
wrote:
> HI Lukas,
>
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