https://github.com/NVIDIA-Digital-Bio/proteina/blob/main/graphein_utils/graphein_utils.py#L901
I noticed that directly using groupby to extract the b_factor in non-sequential output. To preserve the original sequence of the data, a viable approach is to add the sort=False parameter, like this: df.groupby("residue_id", sort=False)
Just wanted to share this small observation—it’s a minor detail and won’t impact the correctness of subsequent workflows, but I thought it might be helpful for maintaining data order consistency if needed.
https://github.com/NVIDIA-Digital-Bio/proteina/blob/main/graphein_utils/graphein_utils.py#L901
I noticed that directly using groupby to extract the b_factor in non-sequential output. To preserve the original sequence of the data, a viable approach is to add the sort=False parameter, like this:
df.groupby("residue_id", sort=False)Just wanted to share this small observation—it’s a minor detail and won’t impact the correctness of subsequent workflows, but I thought it might be helpful for maintaining data order consistency if needed.