SOLCHEM-444

The CFDB has been exchanged for an SQL based molecule database to remove some limitations connected to the previous DB format and the corresponding COSMOfrag code and accelerate the fragmentation steps.

SOLCHEM-589

The User Interface Java version was updated from AdoptOpenJDK 8 to AdoptOpenJDK11.

SOLCHEM-640

With the new SQL based molecule database replacing the CFDB, polymer mcos files cannot be created automatically anymore. The corresponding functionality was deactivated for the Golden 2022 release.

SOLCHEMC-2

A fragmentation component generating meta cosmo (mcos) files for compounds was added to the Pipeline Pilot Solvation Chemistry package. The component includes a SMILES reader which can be exchanged for other readers when preferred. The fragmentation requires the newly included SQL based molecular database to generate mcos files for compounds. 

SOLCHEMC-3

Example protocols for property calculation using fragmented cosmo files have been added to the Pipeline Pilot Solvation Chemistry collection. The new protocols combine the fast fragmentation and COSMOtherm property prediction and allow for pure property screening and solvent screening. 

SOLCHEM-387

When running several COSMOquick jobs via a java call on the command line, all jobs used the same work directory, leading to jobs interfering with each other. This has been corrected. Now each job automatically runs in a separate subdirectory created specifically for the job, preventing interference between jobs.