Compound classification using RDkit...

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

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

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

Get 3D Chemical Structures - Python Automation...

rcdk R package fails to compute fingerprints from SMILES codes...

How to generate a graph from a SMILES molecule representation?...

Converting molecule name to SMILES?...

NetworkX for chemistry: how to check if a smaller molecular graph A is a valid subgraph of a larger ...

How to separate a list of molecules based on how many hydrogens are attached to a certain atom?...

What is the difference between RDKit's molecule fingerprints: Fingerprints.FingerprintMols and C...

RDKit: "TypeError: 'Mol' object is not iterable" when attempting looped enumeratio...

How do I get molecular structural information from SMILES...

rdkit ArgumentError: Python argument types in rdkit.Chem.rdMolDescriptors.GetAtomPairFingerprint(str...

How to save RDKit conformer object into a sdf file?...

How to create a Pandas df from a haphazard .dat file?...

RDKit: How to change the atom label fontsize?...

Choose to plot the line over the "edge" of the graph instead (and loop around), instead of...

How to extract OLE objects from Excel table using Python?...

Generating conformers of small ligands but preserving correct aromaticity...

RDKit: how to check molecules for exact match?...

How to create a .cdx file from InChI with ChemDraw/Python?...

Chemical representation - SNL to SMILES...

How to use regexp to identify the number of hydrogens in a chemical formula?...

Calculating shortest path from set node to all other nodes, with some nodes forbidden from path...

Remove disconnected structures of compounds...

Data Structure of the Periodic Table of Elements...

Parse multicolumn string using python...