The shape of a molecule

Chat log

RDKitCodex

Featured Store project. Watch the recorded run; fork the editable source. This is its published brief, not the original session transcript.

Harness

Build 3D conformers of butane and phenethyl acetate with explicit hydrogens. Let me rotate a flexible bond in the acetate, compare the sampled shapes and rigid MMFF94 energy, then keep a pose and a reproducible study.

Codex

Phenethyl acetate · real rigid MMFF94 bond scan · 25 poses and a kept study. This is a rigid MMFF94 scan, with the other internal coordinates fixed. It does not establish a relaxed barrier, equilibrium population or biological activity. Fork includes the editable project; Codex is the selected agent for continuing it.