[Rdkit-discuss] Reactions saved as ctfile RD format

2017-03-01 Thread Steven Combs
Hi, Is there a way to save out reactions in the RD file format specified by the CTFile format specifications or should I just write out my own format? Steven Combs -- Check out the vibrant tech community on one of the wor

Re: [Rdkit-discuss] Reactions saved as ctfile RD format

2017-03-01 Thread Brian Kelley
Look for AllChem.RxnToRxnBlock and just save the output of this to an ".rxn" file. It looks like there is no RxnToRxnFile which would possibly be a nice addition. Brian Kelley > On Mar 1, 2017, at 3:21 PM, Steven Combs wrote: > > Hi, > > Is there a way to save out reactions in the RD

Re: [Rdkit-discuss] how to exclude conformers with wrong geometries

2017-03-01 Thread Thomas Evangelidis
Hi Greg, Actually this question is relevant to my recent thread about aligning MCS of 2 compounds. As also seen in the code I have posted in my last email, I first generate N conformers of each query compound and then optimize them using distance restraints in order to superimpose their MCS with t