[Rdkit-discuss] RDKit and Google Summer of Code 2018

Dear all, We've been invited again to participate in the OpenChemistry application for Google Summer of Code. In order to participate we need ideas for projects and mentors to go along with them. The current list of RDKit ideas is being maintained here:

Re: [Rdkit-discuss] Behavior of ETKDG / EmbedMultipleConfs

Hi Andy, If -1 is used for the random number seed, the RDKit will use the current date (including seconds) as seed (Greg, please correct me if I’m wrong). Therefore, you get a different seed every time you run the script. If you use a fixed seed, you will generate the same conformations every

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

On Thu, Jan 11, 2018 at 7:23 PM, Andrey wrote: > > I managed to get it working for Python wrapper. Could you please give me > an idea how to implement it for Postgres cartridge? > > I don't understand the question. The blog post I pointed you to earlier in the thread:

Re: [Rdkit-discuss] mol file parsing, 3D or 2D

Hi Jason, On Sun, Jan 14, 2018 at 8:23 PM, Jason Biggs wrote: > Two question about mol file conformer reading: > > Looking through the .mol files included for testing, and chose > "Code/GraphMol/Depictor/test_data/7UPJ_spread.mol" at random. > > When I read in this file

[Rdkit-discuss] mol file parsing, 3D or 2D

Two question about mol file conformer reading: Looking through the .mol files included for testing, and chose "Code/GraphMol/Depictor/test_data/7UPJ_spread.mol" at random. When I read in this file using the RDKit::MolFileToMol function, and then query its conformer's is3D() method, it returns