[Rdkit-discuss] Alignment of alkane chains

Dear Rdkit Community, I am currently trying to figure out how to get two alkane chains of the exact same length to align a top one another. Hypothetically, it should be possible to consistently get the molecules to align onto one another each time. Thus far my code seems to be giving me a num

[Rdkit-discuss] Aligning target molecule onto reference molecules

Dear Rdkit Community, I am currently working on developing a drug discovery program that needs to be able to align similar molecules onto one another. I have been using rdkit to do this so far, but I have had trouble getting the alignment to work well consistently across different molecules.

Re: [Rdkit-discuss] Error compiling RDKit with MinGW on Windows

Thank you for your replies. I commented out the xlocale.h but that didn't help. It is good to know that the problem is probably not caused by me setting things up incorrectly. If you can make the RDKit build work with MinGW I would be very much interested in how you did it. Cheers, Anne

[Rdkit-discuss] Error compiling RDKit with MinGW on Windows

Blocks-project file worked fine. I also compiled the boost library that way using the same compiler and it seems to work, too. Any ideas about what I am doing wrong would be greatly appreciated. Best Regards, Anne --