Re: [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage

Hi Diallo, I could reproduce it. It seems MolsToGridimage method throws error when the function get pandas Series and useSVG=True. I can get svg image when I converted the series to list. Like the below. df is Data frame which has rdkit mol object. from IPython.display import SVG

[Rdkit-discuss] multiThreads OptimizeMoleculeConf with constraint?

Hello all, Is it possible to optimize multiple conformation with constraint using more that one thread (core)? I have following code: Chem.rdDistGeom.EmbedMultipleConfs(mol, numConfs=100, numThreads=10) ffps = ChemicalForceFields.MMFFGetMoleculeProperties(mol) ff =

Re: [Rdkit-discuss] Generating all trans structure

Hi, Here's an example showing how to add forcefield constraints to set the torsion angles: https://nbviewer.jupyter.org/gist/greglandrum/578193d5f3ccf5a87141262e2562b82e It also demonstrates how you can generate PDB (not recommended unless you really need it) and a Mol block (recommended) -greg