The assembler output .json files of each complex contain all isomers, not only the successful ones. The successful and unsuccessful ones are easy to recognize because they come with a "warning" attribute that is empty for successful and not empty for unsuccessful isomers (i.e. ones that were filtered out because they are duplicates or they have ligand clashing). While this was originally a design choice to offer users access to all isomers, it is very unintuitive, especially since only the successful isomers have a .xyz file. In the next fix, we will therefore restrict the isomers in the .json file to only successful isomers. However, unsuccessful isomers will still be listed in the .csv file of the entire run, and in the respective concatenated .xyz files of each batch.
This issue is present in DARTassembler <= 1.1.1 and will be fixed in version 1.1.2.
The assembler output .json files of each complex contain all isomers, not only the successful ones. The successful and unsuccessful ones are easy to recognize because they come with a "warning" attribute that is empty for successful and not empty for unsuccessful isomers (i.e. ones that were filtered out because they are duplicates or they have ligand clashing). While this was originally a design choice to offer users access to all isomers, it is very unintuitive, especially since only the successful isomers have a .xyz file. In the next fix, we will therefore restrict the isomers in the .json file to only successful isomers. However, unsuccessful isomers will still be listed in the .csv file of the entire run, and in the respective concatenated .xyz files of each batch.
This issue is present in DARTassembler <= 1.1.1 and will be fixed in version 1.1.2.