Re: [Rdkit-discuss] Writing a Tripos MOL2 file with charges

2016-11-10 Thread James Johnson
Thank you everyone for all of your help. I decided the best solution was Mr. Wójcikowsk's pull request. Thank you! If it wasn't for this, I would have used a different program. Make that pull request happen! :-D Thanks once again. -Jonathan On Mon, Oct 31, 2016 at 11:16 AM, Paolo Tosco

[Rdkit-discuss] "Grafting" Reaction Library

2016-11-10 Thread Dorsk, Alexander
Hello All, Alex in Cambridge, MA, USA here. I wrote a small library that uses RDKit for what I'm calling 'grafting reactions'*: https://github.com/adorsk/rdkit_grafting_reaction . The idea of the library is to define joins on molecular fragments in terms of grafts. You have a 'rootstock'