Recipe: Bravo Ligand Loader v1.0

created by bravosk8erboy

Profile

• Name: Bravo Ligand Loader v1.0
• ID: 109241
• Shared with: Public
• Parent: None
• Children: None
• Created on: November 14, 2025 at 21:46 PM UTC
• Updated on: December 16, 2025 at 04:30 AM UTC

Code

-- it is recommended to set a keyboard shortcut key to run this recipe
-- can be used while still in the Library Compound menu.
    -- Make sure to press Accept Compound on the Load Library Compound menu.
    -- upload the current ligand so the library results are aligned with the current ligands position.
-- this recipe is designed to work with the Ligand Batch Operator recipe
-- https://fold.it/recipes/109250

-- it uses the note on segment #1 as reference to which quick save slot is to be used next
    -- it won't work if a note already exist that doesn't follow the autosave format
    -- just erase the note on segment #1 to start over.

-- use this recipe to quickly load multiple small molecule / ligands into quicksave slots 1 to 100.
-- useful for other recipes that can test multiple ligands in a single run.


-- Authur: Bravo + Co-Pilot (sorry about the hard to read code)
-- Fills quicksave slots 1..100 sequentially across multiple runs, tracking progress in segment 1's note.

local function Ligand_Loader()

    -- ========== helpers (kept local inside Ligand_Loader) ==========

    -- Extract "AutoSaveSlot=<n>" marker from an existing note string.
    local function get_last_slot_from_note(note)
        if type(note) ~= "string" then note = "" end
        local m = note:match("AutoSaveSlot=(%d+)")
        local n = tonumber(m or "") or 0
        if n < 0 then n = 0 end
        if n > 100 then n = 100 end
        return n
    end

    -- Insert/replace our marker in the note, preserving other text.
    local function set_last_slot_in_note(note, last_slot)
        if type(note) ~= "string" then note = "" end
        local marker = "AutoSaveSlot=" .. tostring(last_slot)
        if note:match("AutoSaveSlot=%d+") then
            return (note:gsub("AutoSaveSlot=%d+", marker, 1))
        else
            if #note > 0 then
                return note .. " | " .. marker
            else
                return marker
            end
        end
    end

    -- Find the next available quicksave slot after `last_slot`, skipping filled ones.
    local function find_next_empty_slot(last_slot)
        local slot = last_slot + 1
        if slot <= 100 then
            return slot
        end
        return nil
    end
    
    
    local function is_blank_or_no_marker(note)
        if type(note) ~= "string" then return true end
        local only_ws = (note:match("^%s*$") ~= nil)
        local has_marker = (note:match("AutoSaveSlot=%d+") ~= nil)
        -- "Blank" includes no marker or empty/whitespace string.
        return only_ws or not has_marker
    end
    local function safe_quickload(slot)
        -- Wrap quickload to avoid recipe abort on missing slot.
        local ok, result = pcall(function() return save.Quickload(slot) end)
        return ok and (result ~= false)
    end
    local function safe_quicksave(slot)
        local ok = pcall(function() save.Quicksave(slot) end)
        return ok
    end
    -- Scrub segment 1 notes for quicksave slots [start_slot..end_slot], re-saving each slot.
    local function scrub_segment1_notes(start_slot, end_slot, restore_slot)
        local scrubbed = 0
        local skipped = 0
        for slot = start_slot, end_slot do
            -- Try to load this quicksave; if there's nothing there, skip.
            if safe_quickload(slot) then
                -- Clear the note on segment 1 and re-save to the same slot.
                structure.SetNote(1, "")
                if safe_quicksave(slot) then
                    scrubbed = scrubbed + 1
                    print(string.format(" - Scrubbed segment 1 note and re-saved slot %d", slot))
                else
                    skipped = skipped + 1
                    print(string.format(" - Re-save failed for slot %d (skipped)", slot))
                end
            else
                skipped = skipped + 1
                -- Not printing every skip keeps the log tidy; uncomment if needed:
                -- print(string.format(" - No quicksave present at slot %d (skipped)", slot))
            end
        end
        -- Restore you back to the pose you just saved in this run, if possible.
        if restore_slot and safe_quickload(restore_slot) then
            print(string.format(" Restored to slot %d after scrubbing.", restore_slot))
        end
        print(string.format("Scrub complete: %d slots updated, %d skipped.", scrubbed, skipped))
    end
    
    
    local function prompt_scrub_if_needed(should_prompt, restore_slot)
        if not should_prompt then return end

        local ask = dialog.CreateDialog("Erase Quicksaves?")
        
        ask.Info1 = dialog.AddLabel("Scrub Segment 1 Notes in Existing Quicksaves?")
        ask.Info2 = dialog.AddLabel("We detected a blank/no-marker note on segment 1.")
        ask.Info3 = dialog.AddLabel("delete AutoSaveSlot=<n> from "  )      
        ask.Info4 = dialog.AddLabel("existing quicksaves 2..100 ?")
        ask.Info5 = dialog.AddLabel("This is useful to standardize your quicksaves")
        ask.Info6 = dialog.AddLabel("and prepare for batch recipes.")
        ask.Info7 = dialog.AddLabel("Warning: This action modifies existing quicksaves.")
        
        ask.DoScrub = dialog.AddCheckbox("Scrub slots 2..100 now?", false)
        ask.OK      = dialog.AddButton("OK", 1)
        ask.Cancel  = dialog.AddButton("Cancel", 0)

        local clicked = dialog.Show(ask)
        if clicked == 1 and ask.DoScrub.value == true then
            print("Starting scrub of segment 1 notes across quicksaves 2..100 ...")
            scrub_segment1_notes(2, 100, restore_slot)
        else
            print("Scrub skipped. Existing quicksaves remain unchanged.")
        end
    end
    
    
    -- ========== main recipe logic ==========

    local function main()
        -- Read the tracking note on segment 1 and determine next candidate slot.
        local current_note = structure.GetNote(1) or ""
        local last_slot = get_last_slot_from_note(current_note)

        if last_slot >= 100 then
            print("all save slots are full")
            return
        end

        local next_slot = find_next_empty_slot(last_slot)
        if not next_slot then
            print("all save slots are full")
            return
        end

        -- *** IMPORTANT: update the note BEFORE the quicksave ***
        -- This ensures the saved pose contains the correct slot number in its note.
        local updated_note = set_last_slot_in_note(current_note, next_slot)
        structure.SetNote(1, updated_note)

        -- Now quicksave to the selected slot.
        save.Quicksave(next_slot)

        print(string.format(" Saved to quicksave slot %d", next_slot))
        print(" ")
        print(" Use this recipe to quickly load multiple Ligands into quick save slots.")
        print(" This is to prepare for recipes that process multiple ligands.")
        print(" ")
        print(" Make sure to press Accept Compound on the Load Library Compound menu. ")
        print(" Erase Note on segment 1 to restart the save slot number.")

        -- Run the prompt AFTER saving if segment 1 note was blank/no-marker originally.
        local should_prompt = is_blank_or_no_marker(current_note)
        prompt_scrub_if_needed(should_prompt, next_slot)
    end

    local function on_error(err)
        print("Recipe error: " .. tostring(err))
        if debug and debug.traceback then
            print(debug.traceback(err, 2))
        end
    end

    xpcall(main, on_error)
end

Ligand_Loader()

Comments

[Bruno Kestemont]

It's possible not to erase note 1 (function to identify the first empty note).

[Bruno Kestemont]

How to (this is a manual session that should ask you about 20 minutes).
Delete note from seg 1.
Load library.
Click on one of the compounts proposed, accept it.
Load the recipe. (click to erase all slots).
Load another compound.
Accept it.
Load the recipe.
Etc.

Keep note from seg 1 open. It should shange value each time you run the recipe.

THEN when you are finished, you'll see in your local saves that each loaded compound was saved locally. This will then be retrieved by another recipe, like bravo Ligand Batch Operator recipe, whose purpose is to load these compounds one by one and making some minimum actions. After one night, the best one should appear.

[Bruno Kestemont]

Suggestion: add somethin else in the quicksave in order to be able to discriminate saves from separate cliens/libraries.
Suggesting adding the name of the client.