StackOverflow Questions for Tag: cheminformatics

sudododo

Reputation: 55

Compound classification using RDkit

rdkitcheminformatics

Score: 2

Answers: 2

akhil jumde

Reputation: 1

How to import a SDF or sd file in python?

pythonchemistryrdkitcheminformatics

Score: 0

Answers: 1

M.Vu

Reputation: 488

Pandas Dataframe loc assign a value (pybel object) to a cell: TypeError: object of type 'Molecule' has no len()

python-3.xpandascheminformaticsopenbabelpybel

Score: 0

Answers: 1

M.Vu

Reputation: 488

CDPKit MoleculeReader.init(MoleculeReader, str, str) did not match C++ signature

python-3.xrdkitcheminformaticscdpkit

Score: 0

Answers: 1

M.Vu

Reputation: 488

rdkit.Chem.rdForceFieldHelpers.UFFOptimizeMolecule(int) did not match C++ signature

python-3.xrdkitcheminformatics

Score: 0

Answers: 1

as_odai

Reputation: 11

How to map atom ids (from fragment to original molecule) from a RECAP fragmenter in rdkit?

rdkitcheminformatics

Score: 1

Answers: 0

Cedric Baerlocher

Reputation: 61

finding bicyclic compound and identifying them, as well as larger aromatic systems

pythonalgorithmchemistryrdkitcheminformatics

Score: 4

Answers: 0

Cedric Baerlocher

Reputation: 61

Detecting chemical groups from smiles using Smart

pythondetectionchemistryrdkitcheminformatics

Score: 2

Answers: 0

metonia mari

Reputation: 1

converting smi file from zinc to dataframe

pythonpandasbioinformaticschemistrycheminformatics

Score: 0

Answers: 1

nate

Reputation: 977

Using smiles strings as database keys

cheminformatics

Score: 0

Answers: 0

Arko Mohari

Reputation: 13

Why Morgan Fingerprints for the molecules in my data does not plateaus with increasing number of bits?

pythonrdkitcheminformatics

Score: 1

Answers: 1

Vincent_chem

Reputation: 11

Similarity search in a python database using rdkit

pythonpostgresqlsimilarityrdkitcheminformatics

Score: 1

Answers: 0

user21101711

Reputation: 31

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

pythonbioinformaticschemistrypymolcheminformatics

Score: 2

Answers: 1

Alex

Reputation: 109

Converting SMILES to chemical name or IUPAC name using rdkit or other python module

pythonrdkitcheminformatics

Score: 7

Answers: 3

user16769489

Reputation:

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

pythonrdkitcheminformatics

Score: 0

Answers: 2

rkarki

Reputation: 19

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

pythonrdkitcheminformatics

Score: 0

Answers: 1

Mirk

Reputation: 97

Get 3D Chemical Structures - Python Automation

javascriptpythonchemistrypymolcheminformatics

Score: 0

Answers: 2

vahahahart

Reputation: 1

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

pythonrdkitcheminformatics

Score: 0

Answers: 1

Emma Fath

Reputation: 1

MACCS Fingerprint

rdkitcheminformatics

Score: 0

Answers: 1

meadeytabeedy

Reputation: 31

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

pythonchemistryrdkitcheminformatics

Score: 1

Answers: 2

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StackOverflow Questions for Tag: cheminformatics

Compound classification using RDkit

How to import a SDF or sd file in python?

Pandas Dataframe loc assign a value (pybel object) to a cell: TypeError: object of type &#39;Molecule&#39; has no len()

CDPKit MoleculeReader.__init__(MoleculeReader, str, str) did not match C++ signature

rdkit.Chem.rdForceFieldHelpers.UFFOptimizeMolecule(int) did not match C++ signature

How to map atom ids (from fragment to original molecule) from a RECAP fragmenter in rdkit?

finding bicyclic compound and identifying them, as well as larger aromatic systems

Detecting chemical groups from smiles using Smart

converting smi file from zinc to dataframe

Using smiles strings as database keys

Why Morgan Fingerprints for the molecules in my data does not plateaus with increasing number of bits?

Similarity search in a python database using rdkit

Setting &#39;ball and stick&#39; as default for new molecules in pymol

Converting SMILES to chemical name or IUPAC name using rdkit or other python module

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

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

Get 3D Chemical Structures - Python Automation

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

MACCS Fingerprint

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

Pandas Dataframe loc assign a value (pybel object) to a cell: TypeError: object of type 'Molecule' has no len()

CDPKit MoleculeReader.init(MoleculeReader, str, str) did not match C++ signature

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