Re: [Rdkit-devel] symbol(s) not found on Mac OS X 10.7.3

2012-08-23 Thread Andrew Dalke
On Aug 24, 2012, at 1:24 AM, James Swetnam wrote: Ironically, I just ran into this same issue with our internal gcc build today. I've attached a patch that removes the platform-specific -O0 flag for Dict.cpp and replaces the force_types() method with the following, which is somewhat more

Re: [Rdkit-devel] fmcs in RDKit

2012-09-24 Thread Andrew Dalke
The next quarter release is coming soon, which was good incentive for me to work on the new MCS code for RDKit. I checked in the actual MCS code a few weeks ago, and Greg's reviewed it at least lightly. This evening I checked in the test cases. They are at:

Re: [Rdkit-devel] Rethinking the RDKit's implicit hydrogen handling

2012-12-10 Thread Andrew Dalke
On Dec 8, 2012, at 7:01 AM, Greg Landrum wrote: It's a pretty small API change, but there's a huge amount of code that needs to be changed in the back and lots and lots of testing that has to be done, so this is going to take a while. Speaking of hydrogens, I came across a strange query