Re: [Rdkit-discuss] RDKit C wrappers?

Hi Axel, On Sun, Apr 26, 2020 at 6:21 PM Axel Pahl wrote: > is anyone aware of efforts for creating "bridging" C wrappers for the > RDKit? > This would make it easier to bind the toolkit to other programming > languages, in addition to Python and Java. > I'm not aware of any active/existing

[Rdkit-discuss] RDKit C wrappers?

Dear all, is anyone aware of efforts for creating "bridging" C wrappers for the RDKit? This would make it easier to bind the toolkit to other programming languages, in addition to Python and Java. Could the existing SWIG interface be perused for this? Kind regards, Axel

Re: [Rdkit-discuss] Restraining torsions whilst generating conformers

Hi Bruce, Thanks for your reply. I searched rdkit documents and found that RDKit has some constraint method. https://www.rdkit.org/docs/source/rdkit.ForceField.rdForceField.html And I tried to use UFFAddTorsionConstraint for an example.

Re: [Rdkit-discuss] Restraining torsions whilst generating conformers

Hi Taka, Thanks for the suggestion. The ConstrainedEmbed method is certainly useful but I need to only freeze some selected torsions and allow the rest of the macrocycle to remain flexible. If this was only a single part of the macrocycle the ConstrainedEmbed method would work but I need to