Published March 1, 2023
| Version 1.1.5
Software
Open
RanDepict
Authors/Creators
Description
- 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.
Notes
If you use this software, please cite it as below.
Files
OBrink/RanDepict-1.1.5.zip
Additional details
Related works
- Is supplement to
- https://github.com/OBrink/RanDepict/tree/1.1.5 (URL)