Thanks for the tip!
This is working well for me.
Another thing I want to know. Well I need to filter my data gor virtual
screening. As we don't have much computation resources for going with large
number of molecules, so we decided to go with similarity search first then
with structure based dockin
On Sun, Dec 29, 2019 at 9:31 PM suyash pant wrote:
> Thanks for the tip!
> This is working well for me.
> Another thing I want to know. Well I need to filter my data gor virtual
> screening. As we don't have much computation resources for going with large
> number of molecules, so we decided to g
On Fri, Dec 27, 2019 at 7:48 AM suyash pant wrote:
> Hello sir/mam
> I hope You are doing well
> I am writing this mail, as I am facing certain problem with doing the
> similarity search using "Openbable"
> I have a zinc dataset for lead like and drug like molecules. Unfortunately
> I am not able
Hello sir/mam
I hope You are doing well
I am writing this mail, as I am facing certain problem with doing the
similarity search using "Openbable"
I have a zinc dataset for lead like and drug like molecules. Unfortunately
I am not able to go with structure based docking for the complete dataset.
Sim
On 10/04/2013 16:55, Pascal Muller wrote:
> Dear all,
>
> I would like to find similar molecules within library and compute
> Tanimoto coefficient.
>
> I'm right by assuming that, using -at0.0, I should retrieve all molecules?
>
> obabel library.fs -Smol.smi -ofpt -at0.0
> (version 2.3.2)
>
> But I
Dear all,
I would like to find similar molecules within library and compute
Tanimoto coefficient.
I'm right by assuming that, using -at0.0, I should retrieve all molecules?
obabel library.fs -Smol.smi -ofpt -at0.0
(version 2.3.2)
But I get only 1098 compounds out of a total of 1579, along with
Hello everybody,
i have a problem with similarity search on a fs-File.
babel Compound_1_25000.fs result.sdf
-s"O([C@H](C[N+](C)(C)C)CC(=O)[O-])C(=O)C 1" -at0.85
This works great. The fs is created on the Compound_1_25000.sdf
from the PubChem Compound Database.
But i wa
On 12/01/2011 16:05, Floriane Montanari wrote:
> Hi all,
>
> I am doing a similarity search between a query molecule given as a
> smiles string and a database of molecules. This database has been
> properly indexed with the command line. I am using MACCS fingerprints
> and programming in Python. Bu
Hi all,
I am doing a similarity search between a query molecule given as a smiles
string and a database of molecules. This database has been properly indexed
with the command line. I am using MACCS fingerprints and programming in
Python. But actually I am seeing the same thing with the command lin
