Hi guys,
I recently found the following post by DrrDom:
https://github.com/rdkit/rdkit/issues/3266
It is about an improvement to enumerate multiple conformers with a
constrained core, as shown in DrrDom's new code.
This could be useful in drug design, because people might just want to do a
confor
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
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