adding mol name to mapping figure?

[RiesBen]

https://github.com/OpenFreeEnergy/gufe/blob/441b70a6f716038dfa6c139c89c2ce2ebff6db14/gufe/visualization/mapping_visualization.py#L167C1-L173C6

@richardjgowers How about this addition, if we can assume ofe-name is always present?:

    d2d.DrawMolecules(
        copies,
        highlightAtoms=atoms_list,
        highlightBonds=bonds_list,
        highlightAtomColors=atom_colors,
        highlightBondColors=bond_colors,
        legends=[copies[i].GetProp("ofe-name"), copies[j].GetProp("ofe-name")]
    )

[RiesBen]

additional this bit could be useful to plot all mappings of a network for example: (code shamelessly used from here: https://greglandrum.github.io/rdkit-blog/posts/2023-05-26-drawing-options-explained.html)

from PIL import Image, ImageOps
from io import BytesIO

def show_images(imgs,buffer=4, ncols=3):
    height = 0
    width = 0
    nrows= (len(imgs)+1)//ncols if(len(imgs)%3>0) else len(imgs)//ncols

    for img in imgs:
        height = max(height, img.height)
        width = max(width, img.width)

    #simplistic columnizing
    print(ncols, nrows)

    height = height* nrows
    width = width * ncols

    width += buffer*ncols
    height += buffer*nrows
    print(width,height)

    res = Image.new("RGBA",(width,height))

    x = 0
    y = 0
    for i, img in enumerate(imgs):
        img = ImageOps.expand(img, border=3, fill="grey")
        res.paste(img,(x,y))
        x += img.width + buffer

        if(i%ncols == 0 and i!=0):
            y+= img.height + buffer
            x=0

    return res

views = []
for m in mappings:
    view = draw_mapping(m._compA_to_compB, m.componentA.to_rdkit(),
                                          m.componentB.to_rdkit(),)
    bio = BytesIO(view)
    view = Image.open(bio)
    views.append(view)
res = show_images(views)
res.save(out_name)

res

[richardjgowers]

@RiesBen yes please!

[RiesBen]

@richardjgowers Started a branch with a first draft :)