Re: [Open Babel] Conversion SMILES to XYZ (Volker Settels)

Hi Out of curiosity how are you planning to do the conformational search? Most tools I'm aware of would be expected to treat double bonds appropriately Chris > > Today's Topics: > > 1. Re: Conversion SMILES to XYZ (Volker Settels) > > > ---

[Open Babel] Get molecular descriptor

Hello, I see that obabel has a number of built-in descriptors (obabel -L descriptors). Is it possible to pass in a structure file and get the descriptor information? For example, I have conf.xyz and I would like the number of bonds, is it possible to do something like: obabel conf.xyz --descrip

[Open Babel] Remove similar conformers

Hello, Is it possible to pass in a list of 3D conformers (xyz, mol2,...) and remove structures that are within a specified RMSD? Thanks! -- Check out the vibrant tech community on one of the world's most engaging tech sit

Re: [Open Babel] Get molecular descriptor

Sure, see the docs on --append: obabel mymol.xyz -otxt --append "MW bonds" ...this will give the molecular weights and the number of bonds. On 14 September 2017 at 14:46, MD Simulation wrote: > Hello, > > I see that obabel has a number of built-in descriptors (obabel -L > descriptors). Is it

Re: [Open Babel] Remove similar conformers

I don't think so, but that functionality could be added if desired, as it's currently used by Confab. We have an issue tracker for feature requests over at https://github.com/openbabel/openbabel/issues On 14 September 2017 at 14:47, MD Simulation wrote: > Hello, > > Is it possible to pass in a l