Hi!
I am developer for Rosetta <https://www.rosettacommons.org/>. Recently we
have incorporated RDKit into our software suite for testing. In particular,
my project is to include drug design elements into the game Foldit
<http://fold.it/portal/>. I have been using a separate chemioinformatics
tool for this process, but recently have decided to switch to RDKit because
it is so much easier to cross-compile the library than the other
chemioinformatics suite.
I am using the C++ api for RDKit.
My question is pretty simple. If I have two 3D fragments and want to
connect them at a specific atom, how would I go about doing this? I know
there are two functions that I can use in ChemTransforms.h,
replaceSubstructs and combineMols. I want to keep the 3D conformation of
mol1, but transform and combine mol2 to mol1 at a specific atom (ie replace
a hydrogen on the atom in mol1 and create a bond between the parent atom's
hydrogen to a specific atom on mol2).
Is replaceSubstructs the way to go? I am not exactly sure how to set up the
query for this.
Steven Combs
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