colabfit/ANI-1
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资源简介：
ANI-1是一个包含2000万个构象的数据集，这些构象基于GDB-11数据集的子集，每个分子包含1到8个重原子，原子种类限于碳(C)、氮(N)和氧(O)。该数据集包括了标准和高能量构象的构象集，并提供了构象集中每个分子的重原子数量。数据集还包括了计算的非平衡能量值和Cauchy应力。
ANI-1 is a dataset of 20 million conformations based on a subset of the GDB-11 dataset, with each molecule containing between 1 and 8 heavy atoms, limited to the atomic species C, N, and O. The dataset includes configuration sets for both standard and high-energy conformations, and within these, the number of heavy atoms per molecule. It also includes calculated non-equilibrium energy values and Cauchy stress.
提供机构：
colabfit
