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Summary

Description

Fig. 4 PIKAChU’s performance tested on the NP Atlas and ChEMBL databases. For drawing readability and accuracy assessment, the entire NPAtlas database and the 100,000 smallest molecules of the ChEMBL database were tested. For speed assessment, 10,000 random molecules from each database were used. (a) Structure readability expressed as the percentage of molecules with steric clashes. (b) Drawing accuracy expressed as the percentage of drawings correctly interpreted by RDKit upon writing PIKAChU-calculated atom coordinates to a .mol file. (c) PIKAChU’s SMILES reading speed and drawing speed in molecules per minute.

Source

Terlouw, B.R.; Vromans, Sophie P.J.M.; Medema, M.H. (2022). "PIKAChU: A Python-based informatics kit for analyzing chemical units". Journal of Cheminformatics 14: 34. doi:10.1186/s13321-022-00616-5. 

Date

2022

Author

Terlouw, B.R.; Vromans, Sophie P.J.M.; Medema, M.H.

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current18:02, 23 August 2022Thumbnail for version as of 18:02, 23 August 20221,865 × 1,066 (376 KB)Shawndouglas (talk | contribs)