Hello,
While using Vina-GPU-2.1 for large-scale screening, I've found that the lack of real-time output generation makes it difficult to recover data if a job fails or times out. Currently, results only appear to be written to the disk at the very end of the execution.
Could you consider adding a flag to enable incremental output? Alternatively, if there is a specific part of the source code I could modify to flush the buffer more frequently during HTVS runs, please let me know.
Thank you
Hello,
While using Vina-GPU-2.1 for large-scale screening, I've found that the lack of real-time output generation makes it difficult to recover data if a job fails or times out. Currently, results only appear to be written to the disk at the very end of the execution.
Could you consider adding a flag to enable incremental output? Alternatively, if there is a specific part of the source code I could modify to flush the buffer more frequently during HTVS runs, please let me know.
Thank you