app.py

import streamlit as st
from streamlit_ketcher import st_ketcher

from SynTool.mcts.tree import Tree, TreeConfig
from SynTool.mcts.expansion import PolicyFunction
from SynTool.mcts.search import extract_tree_stats
from SynTool.utils.config import PolicyNetworkConfig
from SynTool.interfaces.visualisation import to_table, extract_routes
import pickle
import uuid
import base64
import pandas as pd
import json
import re


def download_button(object_to_download, download_filename, button_text, pickle_it=False):
    """
    Issued from
    Generates a link to download the given object_to_download.
    Params:
    ------
    object_to_download:  The object to be downloaded.
    download_filename (str): filename and extension of file. e.g. mydata.csv,
    some_txt_output.txt download_link_text (str): Text to display for download
    link.
    button_text (str): Text to display on download button (e.g. 'click here to download file')
    pickle_it (bool): If True, pickle file.
    Returns:
    -------
    (str): the anchor tag to download object_to_download
    Examples:
    --------
    download_link(your_df, 'YOUR_DF.csv', 'Click to download data!')
    download_link(your_str, 'YOUR_STRING.txt', 'Click to download text!')
    """
    if pickle_it:
        try:
            object_to_download = pickle.dumps(object_to_download)
        except pickle.PicklingError as e:
            st.write(e)
            return None

    else:
        if isinstance(object_to_download, bytes):
            pass

        elif isinstance(object_to_download, pd.DataFrame):
            object_to_download = object_to_download.to_csv(index=False).encode('utf-8')

        # Try JSON encode for everything else
        # else:
        #     object_to_download = json.dumps(object_to_download)

    try:
        # some strings <-> bytes conversions necessary here
        b64 = base64.b64encode(object_to_download.encode()).decode()

    except AttributeError:
        b64 = base64.b64encode(object_to_download).decode()

    button_uuid = str(uuid.uuid4()).replace('-', '')
    button_id = re.sub('\d+', '', button_uuid)

    custom_css = f""" 
        <style>
            #{button_id} {{
                background-color: rgb(255, 255, 255);
                color: rgb(38, 39, 48);
                text-decoration: none;
                border-radius: 4px;
                border-width: 1px;
                border-style: solid;
                border-color: rgb(230, 234, 241);
                border-image: initial;
            }} 
            #{button_id}:hover {{
                border-color: rgb(246, 51, 102);
                color: rgb(246, 51, 102);
            }}
            #{button_id}:active {{
                box-shadow: none;
                background-color: rgb(246, 51, 102);
                color: white;
                }}
        </style> """

    dl_link = custom_css + f'<a download="{download_filename}" id="{button_id}" href="data:file/txt;base64,{b64}">{button_text}</a><br></br>'

    return dl_link


st.set_page_config( # layout="wide",
                   page_title="SynTool GUI",
                   page_icon="🧪",)


st.title("`SynTool GUI`")
st.write("*{Introduction text to be inserted here}*")
st.header('Molecule input')
st.write("You can provide a molecular structure by either providing its SMILES string + Enter, either by drawing it + Apply.")
DEFAULT_MOL='NC(CCCCB(O)O)(CCN1CCC(CO)C1)C(=O)O'
molecule = st.text_input("Molecule", DEFAULT_MOL)
smile_code = st_ketcher(molecule)

st.header('Launch calculation')
st.write("If you modified the structure, please ensure you clicked on 'Apply' (bottom right of the molecular editor).")
st.markdown(f"The molecule SMILES is actually: ``{smile_code}``")
max_depth = st.slider('Maximal number of reaction steps', min_value=2, max_value=9, value=9)
run_default = st.button('Launch and search a reaction path',)

ranking_policy_weights_path = 'data/policy_network.ckpt'
reaction_rules_path = 'data/reaction_rules.pickle'
building_blocks_path = 'data/building_blocks.smi'
policy_config = PolicyNetworkConfig(weights_path=ranking_policy_weights_path)
policy_function = PolicyFunction(policy_config=policy_config)

if run_default:
    st.toast('Optimisation is started. The progress will be printed below')
    spinner = st.spinner(text="Running with default parameters...")
    tree_config = TreeConfig(
        search_strategy="expansion_first",
        evaluation_type="rollout",
        max_iterations=100,
        max_depth=max_depth,
        min_mol_size=0,
        init_node_value=0.5,
        ucb_type="uct",
        c_ucb=0.1,
        silent=True
    )

    with spinner:
        tree = Tree(
            target=smile_code,
            tree_config=tree_config,
            reaction_rules_path=reaction_rules_path,
            building_blocks_path=building_blocks_path,
            policy_function=policy_function,
            value_function=None,
        )
        _ = list(tree)

    res = extract_tree_stats(tree, smile_code)  # extract_routes(tree)

    st.header('Results')
    if res['found_paths']:
        st.write("Success!")
        st.subheader("Retrosynthetic Routes Report")
        st.markdown(to_table(tree, None, extended=True, integration=True), unsafe_allow_html=True)
        st.subheader("Statistics")
        st.write(pd.DataFrame(res, index=[0]))
        st.subheader("Downloads")
        dl_html = download_button(to_table(tree, None, extended=True, integration=False),
                                  'results_syntool.html',
                                  'Download results as a HTML file')
        dl_csv = download_button(pd.DataFrame(res, index=[0]),
                                 'results_syntool.csv',
                                 'Download statistics as an Excel csv file')
        st.markdown(dl_html+dl_csv, unsafe_allow_html=True)

    else:
        st.write("Found no reaction path.")

st.divider()
st.header('Restart from the beginning?')
if st.button("Restart"):
    st.rerun()