Hi,
I am trying to use rdkit to replace matched SMARTS patterns in a molecule with
a wildcard (*), and return a SMARTS string where the original molecule is an
instance of this returned SMARTS string,
I tried the following:from rdkit import Chem
def generate_modified_smarts(smiles,
Hello,
I am wondering if standard rdkit supports CSRML, I would like to encode the
toxprint chemotypes as binary fingerprints for a bunch of molecules to train
on,
Thanks,Marawan___
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Hello.I am wondering if someone familiar with chemical database management
software (open source preferred) to keep records of chemical structures, assay
records as well as other metadata. Ideally with some SAR capabilities. I am
looking around and only a few solutions exist, and the propriety
Hi,
I am wondering if anyone has made use (in the form of code, scripts, etc) of
this database to identify canonical tautomers or the most stable ensemble of
tautomers for organic, drug-like molecules:https://github.com/WahlOya/Tautobase
The attached reference also looks very very detailed:
Hi,
I am trying to calculate the inter-classes Tanimoto similarity using RDkit
fingerprints for several classes of GPCR ligands and provided the results in
the form of a square matrix or a heatmap.I have attempted using the
Bulktanimoto similarity function for that purpose, it works. I am
Hello,I am trying to perform a pharmacophore similarity search using the RDKit
implementation of the Pharmacophore fingerprint code.While reading the
documentation, I came across this sentence:"In the RDKit scheme the bit ids in
pharmacophore fingerprints are not hashed:"Does this mean each bit
Hi, I am trying to append (update) a pandas dataframe (created by Pnadatools
from a CSV file) with potential stereoisomers for each molecule in the
dataframe.My understanding is that the EnumerateStereoisomers function returns
a generator that I can loop through and use the mol object (or
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