rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
rDock provides a feature to dynamically modify the number of runs for the current molecule based on the score's rate of improvement. this is very useful for high throughput virtual screenings, where molecules not showing promising initial results are discarded quickly, allowing for more molecules to be explored.
HTSV config files for filters are not very human-friendly, and could benefit from a complete overhaul.
In addition, documentation could be more detailed, and, as long as we are revamping the feature, it would be great to fully document the behavior and add a tutorial on how to use it.
If the --filter option is used, it will first try to load the configuration using the new specification. if it fails, it will try reading it with the old specification.
if the old spec is used, there will be a deprecation warning.
rDock provides a feature to dynamically modify the number of runs for the current molecule based on the score's rate of improvement. this is very useful for high throughput virtual screenings, where molecules not showing promising initial results are discarded quickly, allowing for more molecules to be explored.
HTSV config files for filters are not very human-friendly, and could benefit from a complete overhaul.
In addition, documentation could be more detailed, and, as long as we are revamping the feature, it would be great to fully document the behavior and add a tutorial on how to use it.
If the
--filteroption is used, it will first try to load the configuration using the new specification. if it fails, it will try reading it with the old specification. if the old spec is used, there will be a deprecation warning.