Hi Leon,
On Tue, Jul 21, 2020 at 6:43 PM topgunhaides wrote:
>
> Working on transferring my entire RDKit Python code to C++. Before testing
> new code, I need to make it working with C++...
>
> Not experienced with it, so I got a couple of questions about the
> installation:
> 1. My Conda RDKit
On 7/21/2020 11:41 AM, topgunhaides wrote:
Hello guys,
Working on transferring my entire RDKit Python code to C++. Before testing
new code, I need to make it working with C++...
Law of The Hammer corollary: if your tool is C++, every problem looks
like a thumb.
Dima
Hello guys,
Working on transferring my entire RDKit Python code to C++. Before testing
new code, I need to make it working with C++...
Not experienced with it, so I got a couple of questions about the
installation:
1. My Conda RDKit works well with Python on Linux. Do I have to install a
new
I get both to be True using version 2020.03.04
On 21 Jul 2020, at 14.08, Quoc-Tuan DO
mailto:quoctuan...@greenpharma.com>> wrote:
Hello,
I am not very familiar with smiles/smarts and find the following results quite
puzzling:
>>> patt =
>>>
Hi Quoc-Tuan,
I can't reproduce your observations; I get True in both cases. Which
version of RDKit are you using?
One thing to note is that you are parsing a SMARTS with MolFromSmiles. I
wouldn't recommend that in general, although it appears that in this case
RDKit is lenient enough to accept
Hi Quoc-Tuan
both those mols match the smarts pattern in my python3 version of rdkit
(2019.03.3 – hmm, it might be time for an upgrade)
>>> from rdkit import rdBase
>>> rdBase.rdkitVersion
'2019.03.3'
>>> from rdkit import Chem
>>> patt =
>>>
Hello,
I am not very familiar with smiles/smarts and find the following results quite puzzling:
>>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c23.c1ccc(cc1)C~C2NC~Cc3c23')
>>> mol =
Hi Benny,
that is a pure InChI problem (not a RDKit one). Back then when the Standard
InChI was defined, the 15T and the KET option for the InChI calculation
weren't either available or still experimental (I don't remember :-)), so
they didn't make it into the standard set of options for the
Hi,
I have a question about RDKit/tautomers.
Let's say I have smiles input:
C[CH]2CCC(=O)C1=C(O)[CH](O)C[CH](O)[CH]12
C[CH]2CCC(O)=C1C(=O)[CH](O)C[CH](O)[CH]12
Now, if I make this code for each input:
m = Chem.MolFromSmiles(input)
inchi = Chem.rdinchi.MolToInchi(m)
I get different InChIs:
I'm needing to save a FeatMap to a file so that I can load it back later.
I've been using a pickle for this, but am now told that this will not be
permitted for security reasons.
Is there a better way to do this?
Thanks
Tim
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