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RanDepict 1.1.5
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@OBrink OBrink released this 01 Mar 14:20
· 52 commits to main since this release
1.1.5
c74c301
  • the CDK depictions are generated using more fonts for labels
  • alkyl chain abbreviations are more diverse (eg. an ethyl group is now also abbreviated as "C2H5" instead of just as "Et")
  • "Y" has been added as an R group variable per default for generating Markush SMILES using the RandomMarkushStructureCreator. We are aware of the conflict with the element Yttrium, but it appears that the R group variable is a typical case, while the occurrence of Yttrium is very rare A user who does not want to use it can still exclude it.
  • The RandomMarkushStructureCreator now also includes the lowercase characters a-f in R group labels. For example, labels like "R1a" can be generated.
  • The RandomMarkushStructureCreator does not replace isotopes or charges atoms with R group labels anymore as the resulting SMILES are invalid (see #35).
  • The JVM heap size has been set to 4GB. We hope that this helps with #25, but this needs to be validated. For now, it does not break anything.
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