Difference between revisions of "File:Fig7 Terlouw JofCheminfo22 14.png"
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==Summary== | |||
{{Information | |||
|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={{cite journal |title=PIKAChU: A Python-based informatics kit for analyzing chemical units |journal=Journal of Cheminformatics |author=Terlouw, B.R.; Vromans, Sophie P.J.M.; Medema, M.H. |volume=14 |at=34 |year=2022 |doi=10.1186/s13321-022-00616-5}} | |||
|Author=Terlouw, B.R.; Vromans, Sophie P.J.M.; Medema, M.H. | |||
|Date=2022 | |||
|Permission=[http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International] | |||
}} | |||
== Licensing == | == Licensing == | ||
{{cc-by-4.0}} | {{cc-by-4.0}} | ||
Latest revision as of 18:57, 23 August 2022
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. |
| Permission (Reusing this file) |
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This work is licensed under the Creative Commons Attribution 4.0 License. |
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