Generating multiple TSs for a given set of reatants and products

[jycho1217]

Hello,

I am currently exploring the OAReactDiff for my research project and have found it extremely valuable. I began by using the tutorial ipynb file and was able to successfully generate a transition state (TS) for a specific set of reactants and products. However, the process is limited to creating only a single TS structure. Could you please assist me in modifying the existing code below to enable the generation of multiple TS structures for the given reactants and products?

out_samples, out_masks = ddpm_trainer.ddpm.inpaint(
n_samples=n_samples,
fragments_nodes=fragments_nodes,
conditions=conditions,
return_frames=1,
resamplings=5,
jump_length=5,
timesteps=None,
xh_fixed=xh_fixed,
frag_fixed=[0, 2],
)

[Chenru Duan]

Thanks for the interest! The same code should work for generating multiple TS structures in one run. It can be done by expanding the n_samples.