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
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
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