Re: [Rdkit-discuss] off-topic: atom names in sdf files?

Hi Paul, That's fixed in the GitHub master trunk of the RDKit, while it doesn't work with the released version (I know because I fixed that bug myself!). Most SDF files in the RCSB feature right-aligned elements, which is indeed allowed by the CT file specs. Cheers, p. > On 10 Sep 2016, at

Re: [Rdkit-discuss] off-topic: atom names in sdf files?

Hi Paul, SDF files in the RCSB database do store PDB atom names, have a look at http://www.rcsb.org/pdb/download/downloadLigandFiles.do?ligandIdList=S58=1CX2=all=false=false for an example. Atom names stored in this fashion are read in by the RDKit and can be accessed as the "molFileAlias"

[Rdkit-discuss] off-topic: atom names in sdf files?

Hi RDKiters, Is it possible to store (PDB) atom names in sdf files? If so, how is this done? (It was not clear to me after reading CTFile.pdf.) (I hope that this question is allowed.) Thanks, Paul. --