Re: [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate

-- Amy He Chemistry Graduate Teaching Assistant Hadad Research Group Ohio State University he.1...@osu.edu From: Bennion, Brian Date: Sunday, July 17, 2022 at 8:20 PM To: He, Amy , rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate I

Re: [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate

I don’t know if this is the issue but Are the order of atoms the same between the pdb file and the smiles string? --- Sent from Workspace ONE Boxer On July 16, 2022 at 8:14:51 PM PDT, He, Amy wrote: Dear RDKit experts, I am new to RDKit and I have a

[Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate

Dear RDKit experts, I am new to RDKit and I have a simple question about atom indexing with RDKit. I am using RDKit in Python to process a collection of small molecule, for each I have the SMILES and a pdb file without explicit hydrogens. To draw the 2D images of the molecules, I used