ence my attempt to go back to fp.
From: Rajarshi Guha
Sent: 15 September 2021 17:39
To: Patrick Walters
Cc: Giovanni Tricarico ;
rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] how to make a database fingerprint
*** CAUTION : External e-mail ***
Is it correct to use Mo
Is it correct to use Morgan fingerprints for this type of analysis, given
that individual bit positions don't correspond to specific
substructures/features? The original work used key fp's (MACCS and Pubchem)
On Wed, Sep 15, 2021 at 11:25 AM Patrick Walters
wrote:
> numpy!
>
> import pandas as
numpy!
import pandas as pd
from descriptor_gen import DescriptorGen
import numpy as np
from rdkit import Chem, DataStructs
from rdkit.Chem import AllChem
def smi2fp(smi):
mol = Chem.MolFromSmiles(smi)
fp = AllChem.GetMorganFingerprintAsBitVect(mol, 2, nBits=2048)
arr = np.zeros((0,),
Hello,
based on this article:
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-017-0195-1
I have been trying to make what they call a 'database fingerprint'.
The first step seems to require obtaining the frequencies of each fingerprint
bit in a database of molecules.
To do that, I
4 matches
Mail list logo
