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Table 1 Computational environments used for Gypsum-DL testing

From: Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening

Operating system Python RDKit NumPy SciPy Mpi4py
macOS Mojave 10.14.1 2.7.13 2016.09.2 1.11.3 0.19.0 N/A
macOS Mojave 10.14.1 3.6.3 2018.03.4 1.13.1 0.19.1 N/A
Ubuntu 18.04.1 LTS 3.7.1 2018.03.1 1.15.4 1.0.0 N/A
Ubuntu 18.04.1 LTS 3.6.6 2018.03.1 1.15.4 1.0.0 N/A
Ubuntu 18.04.1 LTS 2.7.1 2018.03.1 1.15.4 1.0.0 N/A
Windows 10 (serial mode) 3.7.1 2018.03.1 1.15.4 1.0.0 N/A
Windows 10 (serial mode) 2.7.1 2018.03.1 1.15.4 1.0.0 N/A
Red Hat Enterprise Linux Server 7.3 3.5.3 2018.03.1 1.12.1 1.0.0 N/A
Red Hat Enterprise Linux Server 7.3 2.7.13 2018.03.1 1.12.1 1.0.0 3.0.1