[Rdkit-discuss] SDWriter from Java

Hi All, this probably a pretty basic question, but I'm struggling to work out how to use the SDWriter from Java. The class that SWIG has generated for SDWriter has a constructor of type: SDWriter(SWIGTYPE_p_std__ostream outstream) which looks like its the one I need (I need to write to a Java

Re: [Rdkit-discuss] SDWriter from Java

Hi Tim, That constructor is expecting a C++ stream pointer. The takeOwnership flag tells it to take assume ownership of the pointer (i.e. to free up the memory being used by the stream when the SDWriter itself is free'd). I am guessing that this will not be useable from Java (and should probably

Re: [Rdkit-discuss] SDWriter from Java

And there's no other way to generate a SDF from Java? e.g. can each ROMol be converted to text in SD format and then that text written to the Java OutputStream? Tim On 30/03/2016 13:31, Greg Landrum wrote: Hi Tim, That constructor is expecting a C++ stream pointer. The takeOwnership flag

Re: [Rdkit-discuss] SDWriter from Java

On Wed, Mar 30, 2016 at 2:47 PM, Tim Dudgeon wrote: > And there's no other way to generate a SDF from Java? > e.g. can each ROMol be converted to text in SD format and then that text > written to the Java OutputStream? > There's no way to do it in a single step. You can

Re: [Rdkit-discuss] Two SMILES that (I think) should canonicalize to the same thing, but don't

Hi, Greg, This is a bit of a meta-comment, so I hope it's appropriate here. I might possibly make more comments on the github site. After this discussion went dead (but before I retired from Schrödinger), I looked into the origin of that bizarre multicyclic structure. It turned out to have