sjdv1982

# Author: Sjoerd de Vries, CNRS
# license: public domain

import sys
import os
import h5py
import numpy as np

active_paper_file = sys.argv[1]
target_directory = sys.argv[2]

sjdv1982

import numpy as np
import jax
from jax import numpy as jnp

def _run_argsort_numpy(args) -> jnp.ndarray:
    jax.debug.print("Run argsort using Numpy")
    arr, axis = args
    return np.argsort(arr, axis=axis).astype(np.int32)

def run_argsort_numpy(arr:jnp.ndarray, axis=None) -> jnp.ndarray:

sjdv1982

Prompt

Hello, can you explain to me how to get the coordinates corresponding to my conformer indices? I was given the indices before, and now I would like to know how to get the corresponding coordinates. I was given a link to the GitHub repo of the coordinates:

https://github.com/sjdv1982/nucleotide-library (it contains a README)

and the following explanation:

Your conformer indices should correspond to the conformer array that you get when you concatenate the primary .npy and the extension .npy

sjdv1982

(continuing the same chat, ChatGPT 5.4 Thinking)

Prompt

(your question verbatim)

Tu peux me confirmer ou non que l'ordre des atomes dans les npy est toujours le meme?

Response