[phenixbb] Possible problem with eLBOW in version 1.21rc1.5058 using smiles string

[Billy Poon]

Hi,

Can you try 1.21rc1-5156? Your SMILES string does work for me on my mac.
Which operating system are you using?

As for 1.21, we are cleaning up some lingering bugs and we will make a
release build available in December.

Thanks!

--
Billy K. Poon
Research Scientist, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
1 Cyclotron Road, M/S 33R0345
Berkeley, CA 94720
Fax: (510) 486-5909
Web: https://phenix-online.org


On Wed, Nov 29, 2023 at 8:08 AM Francisco Javier Medrano <
fjmedrano at cib.csic.es> wrote:

> Dear developers:
>
>      I have tried to use eLBOW in version 1.21rc1.5058 to generate a cif
> file for a ligand and the program give me the following error: SMILES
> parser error:"Unable to load parsing table". The smiles string used was
> OP(OP(O)(O)=O)(O)=O, but it does not work for other strings. It does
> work if you supply a pdb file with connect records.
>
>      If I use version 1.20.1-4487 with the same smiles string it does
> work properly.
>
> Is there any bur in the 1.21 version?
>
> Best regards
>
> --
> Fº Javier Medrano
> Cristalografía de Macromoléculas
> Centro de Investigaciones Biológicas Margarita Salas
> C/ Ramiro de Maeztu, nº 9
> Madrid - Spain
>
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