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: > Please let me know if this sounds reasonable or if you have suggestions on > how to handle the logistics more cleanly. It looks quite reasonable to me. Only a bit of my code will be affected by the change, and that's code which is just at the beg

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

2012-12-10 Thread Andrew Dalke
On Dec 9, 2012, at 8:06 PM, Gianluca Sforna wrote: > I believe a commonly accepted approach to this kind of issues is something > like: > > 1. add warnings about the deprecated or changed methods, but keep the > current behavior so code do not break, but becomes verbose when called ... That p

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 (p

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

2012-12-10 Thread Greg Landrum
On Mon, Dec 10, 2012 at 4:51 PM, Andrew Dalke wrote: > 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.