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20
Devhide
2025-01-06 13:07:06
144
Views
Parse multicolumn string using python
Published on
06 January 2025 at 13:07
#python
#regex
#numpy
#cheminformatics
243
Views
Bit match analogue for array of words (fingerprints)
Published on
06 January 2025 at 13:09
#arrays
#mongodb
#bitvector
#rdkit
#cheminformatics
9.4k
Views
Converting SMILES to chemical name or IUPAC name using rdkit or other python module
Published on
06 January 2025 at 13:13
#python
#rdkit
#cheminformatics
88
Views
How to use the CalCRDF function of rdkit.Chem.rdMolDescriptors to calculate RDFs of selected atom/atom type?
Published on
07 January 2025 at 06:45
#chemistry
#rdkit
#cheminformatics
116
Views
MaxMin diversity selection with RDKit
Published on
06 January 2025 at 13:07
#algorithm
#sampling
#rdkit
#cheminformatics
198
Views
Draw a cloud or lines over the polar area of a molecule in RDKit
Published on
06 January 2025 at 13:11
#python
#rdkit
#cheminformatics
315
Views
normally distributed population, calculating in R the probability of negative or zero readings occurring
Published on
06 January 2025 at 13:13
#r
#helper
#anova
#cheminformatics
146
Views
Is there a way to calculate overlap percentage/score from a perspective of smaller chemical structure?
Published on
06 January 2025 at 13:13
#python
#rdkit
#cheminformatics
749
Views
Converting pandas columns of chemical formulas to SMILES
Published on
06 January 2025 at 13:10
#python-3.x
#deep-learning
#rdkit
#cheminformatics
286
Views
How to use the ChEMBL API to download the chembldescriptors?
Published on
06 January 2025 at 13:10
#python
#api
#cheminformatics
322
Views
Chemical representation - SNL to SMILES
Published on
06 January 2025 at 13:07
#python
#rdkit
#cheminformatics
138
Views
How to use regexp to identify the number of hydrogens in a chemical formula?
Published on
06 January 2025 at 13:12
#regex
#chemistry
#cheminformatics
6.7k
Views
How to save RDKit conformer object into a sdf file?
Published on
06 January 2025 at 13:09
#python
#machine-learning
#chemistry
#rdkit
#cheminformatics
967
Views
Problem transforming a SEQUENCE into SMILES with RDKit
Published on
06 January 2025 at 13:10
#python
#bioinformatics
#fingerprint
#rdkit
#cheminformatics
232
Views
How to create a Pandas df from a haphazard .dat file?
Published on
06 January 2025 at 13:09
#python
#pandas
#file
#cheminformatics
274
Views
How to import a SDF or sd file in python?
Published on
06 January 2025 at 13:07
#python
#chemistry
#rdkit
#cheminformatics
296
Views
How to choose right function from RDKit to calculate atomic RMSD?
Published on
06 January 2025 at 13:11
#python
#rdkit
#cheminformatics
59
Views
Remove disconnected structures of compounds
Published on
06 January 2025 at 13:08
#java-stream
#cheminformatics
78
Views
Implementation of biological model
Published on
06 January 2025 at 13:07
#bioinformatics
#biopython
#cheminformatics
1.2k
Views
How do I get molecular structural information from SMILES
Published on
06 January 2025 at 13:10
#regression
#prediction
#chemistry
#rdkit
#cheminformatics
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