#!/usr/bin/env python3
# (C) 2026 Cadence Design Systems, Inc. (Cadence)
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# EXPRESS OR IMPLIED.  CADENCE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
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"""Converts a CSV or SDF file into a PowerPoint with molecular depictions."""

import argparse
import os
import pathlib
import sys
import tempfile

import pptx
from openeye import oechem, oedepict
from pptx.util import Inches
from rich_argparse import HelpPreviewAction, RichHelpFormatter

__SCRIPT_NAME__ = pathlib.Path(__file__).absolute().stem
__SCRIPT_DESC__ = "Convert CSV or SDF files into PowerPoint with molecular depictions"
__SCRIPT_TOOLKITS__ = ["oechem", "oedepict"]
__SCRIPT_CATEGORIES__ = ["depiction"]


def parse_options() -> argparse.Namespace:
    """Set up command line options."""
    parser = argparse.ArgumentParser(
        add_help=True,
        formatter_class=RichHelpFormatter,
        description="[yellow]" + __SCRIPT_DESC__ + "[/yellow]",
    )

    io_group = parser.add_argument_group("Input/output options")
    io_group.add_argument(
        "--mol",
        metavar="MOL-FILE",
        type=str,
        required=True,
        help="input molecule file (.csv or .sdf)",
    )
    io_group.add_argument(
        "--pptx",
        metavar="PPTX-FILE",
        type=str,
        required=True,
        help="output PowerPoint file (.pptx)",
    )

    parser.add_argument("--help-image", action=HelpPreviewAction)
    parser.add_argument(
        "--save-console-svg",
        default=False,
        action="store_true",
        help=f"run command and capture console output in {__SCRIPT_NAME__}.svg file",
    )
    return parser.parse_args()


def main() -> int:
    """Convert molecule file to PowerPoint presentation with molecular depictions."""
    args = parse_options()

    out_path = pathlib.Path(args.pptx)
    if out_path.suffix.lstrip(".").lower() != "pptx":
        oechem.OEThrow.Fatal("Output must be a PowerPoint file (.pptx)!")

    mol_list: list[oechem.OEMolBase] = read_molecules(args.mol)

    width, height = 250, 250
    opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
    opts.SetTitleLocation(oedepict.OETitleLocation_Hidden)

    tags = collect_data_tags(mol_list)

    write_pptx_file(out_path, mol_list, pathlib.Path(args.mol).name, tags, opts)
    return os.EX_OK


def read_molecules(mol_filename: str) -> list[oechem.OEMolBase]:
    """Read molecules from a CSV or SDF file and return a list of OEMolBase objects."""
    mol_path = pathlib.Path(mol_filename)
    if not mol_path.exists():
        oechem.OEThrow.Fatal(f"Cannot open input file '{mol_path.name}'!")

    ifs = oechem.oemolistream()
    if not ifs.open(str(mol_path)):
        oechem.OEThrow.Fatal(f"Cannot open input file '{mol_path.name}'!")

    if ifs.GetFormat() not in [oechem.OEFormat_CSV, oechem.OEFormat_SDF]:
        oechem.OEThrow.Fatal("Input must be a CSV or SDF file!")
    mol_list: list[oechem.OEMolBase] = [
        oechem.OEGraphMol(m) for m in ifs.GetOEGraphMols()
    ]
    return mol_list


def collect_data_tags(mol_list: list[oechem.OEMolBase]) -> list[str]:
    """Collect all unique SD data tags from a list of molecules."""
    tags: list[str] = []
    for mol in mol_list:
        for dp in oechem.OEGetSDDataIter(mol):
            if dp.GetTag() not in tags:
                tags.append(dp.GetTag())
    return tags


def write_pptx_file(
    out_path: pathlib.Path,
    mol_list: list[oechem.OEMolBase],
    input_name: str,
    tags: list[str],
    opts: oedepict.OE2DMolDisplayOptions,
) -> None:
    """Write a PowerPoint presentation with one slide per molecule."""
    pres = pptx.Presentation()

    title_slide = pres.slides.add_slide(pres.slide_layouts[0])
    title_slide.shapes.title.text = input_name

    with tempfile.TemporaryDirectory() as tmpdir:
        tmp_path = pathlib.Path(tmpdir)
        for idx, mol in enumerate(mol_list):
            slide = pres.slides.add_slide(pres.slide_layouts[5])

            if mol.GetTitle():
                slide.shapes.title.text = mol.GetTitle()

            img_file = tmp_path / f"mol_{idx}.png"
            _write_image_to_file(img_file, mol, opts)
            slide.shapes.add_picture(
                str(img_file), left=Inches(1.0), top=Inches(2.0), width=Inches(2.5)
            )

            render_data(slide, mol, tags)

    pres.save(str(out_path))


def _write_image_to_file(
    img_path: pathlib.Path,
    mol: oechem.OEMolBase,
    opts: oedepict.OE2DMolDisplayOptions,
) -> None:
    """Render a molecule to a PNG image file."""
    image = oedepict.OEImage(opts.GetWidth(), opts.GetHeight())
    oedepict.OEPrepareDepiction(mol)
    disp = oedepict.OE2DMolDisplay(mol, opts)
    oedepict.OERenderMolecule(image, disp, False)
    oedepict.OEDrawCurvedBorder(image, oedepict.OELightGreyPen, 10.0)
    oedepict.OEWriteImage(str(img_path), image)


def render_data(
    slide: pptx.slide.Slide, mol: oechem.OEMolBase, tags: list[str]
) -> None:
    """Render SD data as a two-column table on the slide."""
    data: list[tuple[str, str]] = []
    for tag in tags:
        value = oechem.OEGetSDData(mol, tag) if oechem.OEHasSDData(mol, tag) else "N/A"
        data.append((tag, value))

    rows, cols = len(data), 2
    table = slide.shapes.add_table(
        rows,
        cols,
        left=Inches(4.0),
        top=Inches(2.0),
        width=Inches(5.5),
        height=Inches(0.8),
    ).table

    table.columns[0].width = Inches(2.0)
    table.columns[1].width = Inches(3.5)
    table.first_row = False

    for row, (tag, value) in enumerate(data):
        table.cell(row, 0).text = tag + ":"
        table.cell(row, 1).text = value


setattr(main, "__SCRIPT_NAME__", __SCRIPT_NAME__)
setattr(main, "__SCRIPT_DESC__", __SCRIPT_DESC__)
setattr(main, "__SCRIPT_TOOLKITS__", __SCRIPT_TOOLKITS__)
setattr(main, "__SCRIPT_CATEGORIES__", __SCRIPT_CATEGORIES__)

if __name__ == "__main__":
    sys.exit(main())