TY - DATA T1 - MOESM8 of High-quality and universal empirical atomic charges for chemoinformatics applications PY - 2015/12/02 AU - Stanislav Geidl AU - Tomáš Bouchal AU - Tomáš Raček AU - Radka Svobodová Vařeková AU - Václav Hejret AU - Aleš Křenek AU - Ruben Abagyan AU - Jaroslav Koča UR - https://springernature.figshare.com/articles/dataset/MOESM8_of_High-quality_and_universal_empirical_atomic_charges_for_chemoinformatics_applications/4675003 DO - 10.6084/m9.figshare.c.3698527_D1.v1 L4 - https://ndownloader.figshare.com/files/7628326 KW - Partial atomic charges KW - Electronegativity Equalization Method KW - EEM KW - Quantum mechanics KW - QM KW - Drug-like molecules N2 - Additional file 8: Table S5. RMSD and $${\overline{\Delta }}$$ Δ ¯ values for OpenBabel and Balloon on the test set and extended test set. ER -