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Summary

Description

Fig. 7 Comparison of PIKAChU to various other chemical drawing software packages. (a) SmilesDrawer, ChemDraw, RDKit and PIKAChU drawings given the SMILES string "C/C=C(\N)/C." While ChemDraw, RDKit and PIKAChU all draw the cis–trans stereochemistry of the double bond correctly, with the amino group cis of the methyl group, SmilesDrawer draws the stereobond in the wrong orientation. (b) SmilesDrawer, ChemDraw, RDKit and PIKAChU drawings of the heavily cyclized molecule vancomycin. (c) SmilesDrawer, ChemDraw, RDKit and PIKAChU drawings of the molecule aplasmomycin B, (d) epicolactone, and (e) paclitaxel.

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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current18:51, 23 August 2022Thumbnail for version as of 18:51, 23 August 20221,840 × 2,574 (1.04 MB)Shawndouglas (talk | contribs)