v2.3.1 released

fix thermo calc naming

v2.3.0 is public

Generalize to any machine learning potential;
Fix the large number of conformers in some cases.

v2.2.7 is available

• Swap date and name in the folder name
• handle IDs with underscore
• remove unnecessary variables atom_list and num_atomsin https://github.com/isayevlab/Auto3D_pkg/blob/3e685283db73c89d1fb87f141042d6803564fe49/src/Auto3D/isomer_engine.py#L156

v2.1.0

support SDF input
Enumerate SDF using RDKit;
Enumerate SDF using Omega.

v2.0.1

• Replace OpenBabel with RDKit to be compatible with more platforms;
• Optimize a few details.