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20
19
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Using smiles strings as database keys

Published on
#cheminformatics
63
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Why Morgan Fingerprints for the molecules in my data does not plateaus with increasing number of bits?

Published on
#python #rdkit #cheminformatics
37
Views

Similarity search in a python database using rdkit

Published on
#python #postgresql #similarity #rdkit #cheminformatics
215
Views

Draw a cloud or lines over the polar area of a molecule in RDKit

Published on
#python #rdkit #cheminformatics
102
Views

How to use the CalCRDF function of rdkit.Chem.rdMolDescriptors to calculate RDFs of selected atom/atom type?

Published on
#chemistry #rdkit #cheminformatics
130
Views

MaxMin diversity selection with RDKit

Published on
#algorithm #sampling #rdkit #cheminformatics
54
Views

Jupyter notebook not reading my 'SMILES' to make Morgan Fingerprints

Published on
#rdkit #fingerprinting #cheminformatics
157
Views

Setting 'ball and stick' as default for new molecules in pymol

Published on
#python #bioinformatics #chemistry #pymol #cheminformatics
307
Views

How to choose right function from RDKit to calculate atomic RMSD?

Published on
#python #rdkit #cheminformatics
291
Views

How to import a SDF or sd file in python?

Published on
#python #chemistry #rdkit #cheminformatics
761
Views

Get 3D Chemical Structures - Python Automation

Published on
#javascript #python #chemistry #pymol #cheminformatics
47
Views

Is it stupid to do l2 normalization with sklearns Normalizer for a correlation analysis on this type of dataset?

Published on
#scikit-learn #correlation #normalization #cheminformatics
247
Views

Accessing output of RDKIT Chem.FindAllSubgraphsOfLengthN(mol,n)

Published on
#python #chemistry #rdkit #cheminformatics
925
Views

How to obtain all n atom fragments (substructures) from a mol file using RDKIT?

Published on
#polymer #rdkit #molecule #cheminformatics
221
Views

MACCS Fingerprint

Published on
#rdkit #cheminformatics
68
Views

MACCS Fingerprint can't be made even though I could do it with Morgan

Published on
#rdkit #fingerprinting #cheminformatics
75
Views

How to deal with the peptide sequences that have atypical amino acids in the seuqnces?

Published on
#python #bioinformatics #fingerprint #rdkit #cheminformatics
165
Views

Is there a way to calculate overlap percentage/score from a perspective of smaller chemical structure?

Published on
#python #rdkit #cheminformatics
303
Views

How to use the ChEMBL API to download the chembldescriptors?

Published on
#python #api #cheminformatics
399
Views

How to parse and get known individual elements, not characters, from a smiles string in Python

Published on
#python #parsing #rdkit #cheminformatics

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