Re: [Rdkit-discuss] mol 3000

2013-12-29 Thread Greg Landrum
On Sun, Dec 29, 2013 at 8:39 PM, Igor Filippov wrote: > Greg, > > I just done it a quick try and it seems to be working fine for me! > Great. > Is it allowed to mix V2000 and V3000 formats within the same SDF file? > According to the CTFile documentation: "An SDfile (structure-data file) conta

Re: [Rdkit-discuss] mol 3000

2013-12-29 Thread Igor Filippov
Greg, I just done it a quick try and it seems to be working fine for me! Is it allowed to mix V2000 and V3000 formats within the same SDF file? Igor On Sat, Dec 28, 2013 at 1:43 PM, Greg Landrum wrote: > Hi Igor, > > It's underway. > > Jan contributed an initial implementation that I've done a

[Rdkit-discuss] mol 3000

2013-12-28 Thread Greg Landrum
Hi Igor, It's underway. Jan contributed an initial implementation that I've done a bit of further work with. It's currently on a branch in git: https://github.com/rdkit/rdkit/tree/Issue194_V3000MolWriter I hope to have it merged onto the trunk in the next couple weeks after we've both had a chanc

[Rdkit-discuss] mol 3000

2013-12-28 Thread Igor Filippov
Greg, I remember you mentioned that adding v3000 mol format is a possibility - is it still in the plans? In any case I am adding my vote to this feature request! Best wishes for the holidays, Igor -- Rapidly troubleshoot