Hello,
I am new to Python RDKit, and I want to make conformers for TMA adsorbed to
amorphous SiO2 (see attached), where only trimethylaluminum is altered but the
SiO2 substrate is held fixed. I tried using the
AllChem.ConstrainedEmbed(molecule, core, etc.) command with useTethers = true,
but
Dear RDKit Community,
I hope you are all doing well!
Before I state the specifics of my question, I want to thank Dr. Gregory
Landrum for creating and developing (and maintaining) RDKit, and other users of
RDKit who have contributed directly in some form to the continual development
and main
Hi Jarod,
that is correct. Applying a reaction to a molecule may produce more than one
product (depending on the reaction and reactants), so the method will return a
vector of products for every reactant (i.e. a vector of vectors of molecules).
Consider adding a nested loop within your loop:
//
Thank you Garth. Implement the dereference, still getting a compilation error:
test.cpp:37:37: error: no match for ‘operator*’ (operand type is
‘std::vector >’)
37 | std::cout << RDKit::MolToSmiles(*mol) << std::endl;
It looks as if “mol” is still a “vector,” not an element of the range b
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