Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate

Hi Rocco, That is exactly what I was looking for. Thanks so much for your kind suggestion! Massive Thanks, Amy From: Rocco Moretti Date: Friday, October 27, 2023 at 12:30 PM To: He, Amy Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Is there a Smiles library for common

Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate

I'll note that the official definitions for all the chemical entities in the PDB can be found in the wwPDB's Chemical Component Dictionary: https://www.wwpdb.org/data/ccd That's in mmCIF format, but there are various SMILES and InChI definitions for the residues included in the file. (Your

[Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate

Dear RDKit experts, I need your advice on finding a source Smiles library for reference, to build the template molecule from Smiles for AssignBondOrdersFromTemplate. I am using AssignBondOrdersFromTemplate to perceive bonds in a