File:Fig4 Terlouw JofCheminfo22 14.png
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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. |
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| 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. |
| Permission (Reusing this file) |
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Licensing
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This work is licensed under the Creative Commons Attribution 4.0 License. |
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| current | 18:02, 23 August 2022 | | 1,865 × 1,066 (376 KB) | Shawndouglas (talk | contribs) |
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