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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 6.

Figure 6.

Scatter plots for descriptors calculated using DOCK6/RDKit with SMILES generated from MOL2 files (DOCK6_RDK_mol2) vs Python/RDKit with SMILES directly from ZINC (Python_RDK_smi). Heatmap colors correspond to the number of molecules (population) across each descriptor range. TPSA values in angstroms squared.

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