Is your feature request related to a problem? Please describe.
Hi,
After working for so long with AD4/AD-GPU, i´d like to ask the feasibility of returning .sdf files as outputs as an option integrated in AD rather than invoking an external package as Meeko
Describe the solution you'd like
Pretty much it would be parsing the .dlg file and extracting/converting each docked conformation in a .sdf row with the appropiate energy terms, docking run, etc as columns. Meeko has indeed this functionality, but with just including basic energetic columns. However, it is pretty much a dead end if the clustering information is not exported as well in some way...
A more appealing alternative would be to retrieve the sdf of only clusters leads, together with energetic terms, cluster population and docking run number.
Describe alternatives you've considered
Pretty much working with .dlg nowadays is quite restrictive when you run VS, and difficult to export results to other software and take advantage of AD.
Hope it inspires you...
E77
Additional context
Add any other context or screenshots about the feature request here.
Is your feature request related to a problem? Please describe. Hi,
After working for so long with AD4/AD-GPU, i´d like to ask the feasibility of returning .sdf files as outputs as an option integrated in AD rather than invoking an external package as Meeko
Describe the solution you'd like Pretty much it would be parsing the .dlg file and extracting/converting each docked conformation in a .sdf row with the appropiate energy terms, docking run, etc as columns. Meeko has indeed this functionality, but with just including basic energetic columns. However, it is pretty much a dead end if the clustering information is not exported as well in some way...
A more appealing alternative would be to retrieve the sdf of only clusters leads, together with energetic terms, cluster population and docking run number.
Describe alternatives you've considered Pretty much working with .dlg nowadays is quite restrictive when you run VS, and difficult to export results to other software and take advantage of AD.
Hope it inspires you...
E77
Additional context Add any other context or screenshots about the feature request here.