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. Author manuscript; available in PMC: 2024 Jul 25.
Published in final edited form as: J Chem Inf Model. 2023 Sep 12;63(18):5803–5822. doi: 10.1021/acs.jcim.3c01031

Figure 5.

Figure 5.

Scatter plots for descriptors calculated using DOCK6/RDKit (DOCK6_RDK) vs Python/RDKit (Python_RDK) using 13M molecules downloaded from ZINC (ZINC13M dataset). Both sets of calculations employed the identical SMILES strings generated using DOCK6/RDKit from MOL2 files. Heatmap colors correspond to the number of molecules (population) across each descriptor range. TPSA values in angstroms squared.

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