Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files

On 04/12/2019 08:28, Illimar Hugo Rekand wrote: Hello, everyone I was wondering if there is any reason for why aromaticity and perceived bond orders are not set properly when using the MolFromPDB-function for RNA PDB files, while it works perfectly for protein PDB files? You shouldn't be

Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files

Hi Illimar, that's because the StandardPDBDoubleBond() function in ProximityBonds.cpp only takes into account standard amino acids, but not nucleotides. I'll submit a PR later tonight to include standard DNA and RNA bases. Cheers, p. On 04/12/2019 08:28, Illimar Hugo Rekand wrote: Hello,

[Rdkit-discuss] Perceived bond orders of RNA PDB-files

Hello, everyone I was wondering if there is any reason for why aromaticity and perceived bond orders are not set properly when using the MolFromPDB-function for RNA PDB files, while it works perfectly for protein PDB files? Illimar Rekand Ph.D. candidate, Brenk-lab, Haug-lab Department of