ANI-1
收藏DataCite Commons2024-04-22 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_p4evspy1ntcs_0
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资源简介：
ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule.
提供机构：
ColabFit
创建时间：
2024-04-22
