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import gradio as gr
import pandas as pd
# Goal: Maximize
# Data Source: Shields et al. https://www.nature.com/articles/s41586-021-03213-y
def lookup(
concentration: float, temperature: float, solvent: str, ligand: str, base: str
):
data = pd.read_csv("./data.csv", delimiter=",", index_col=None)
other = pd.DataFrame.from_records(
{
"Concentration": concentration,
"Temp_C": temperature,
"Ligand": ligand,
"Solvent": solvent,
"Base": base,
},
index=[0],
)
merged_df = pd.merge(
left=data.reset_index(),
right=other,
on=other.columns.tolist(),
how="right",
sort=False,
).dropna(subset="index")
idxs_matched = pd.Index(merged_df["index"].values)
if len(idxs_matched) < len(other):
raise IndexError(
"When doing exact lookup some rows could not be found. Try "
"approximate lookup or check reference data."
)
if len(idxs_matched) > len(other):
raise IndexError(
"When doing exact lookup some rows in the reference dataframe appear "
"duplicated. Check reference data."
)
return data["yield"][idxs_matched[0]]
solvents = {
"DMAc": r"CC(N(C)C)=O",
"Butyornitrile": r"CCCC#N",
"Butyl Ester": r"CCCCOC(C)=O",
"p-Xylene": r"CC1=CC=C(C)C=C1",
}
ligands = {
"BrettPhos": r"CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC",
"Di-tert-butylphenylphosphine": r"CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C",
"(t-Bu)PhCPhos": r"CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3",
"Tricyclohexylphosphine": r"P(C1CCCCC1)(C2CCCCC2)C3CCCCC3",
"PPh3": r"P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3",
"XPhos": r"CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C",
"P(2-furyl)3": r"P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3",
"Methyldiphenylphosphine": r"CP(C1=CC=CC=C1)C2=CC=CC=C2",
"1268824-69-6": r"CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C",
"JackiePhos": r"FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1",
"SCHEMBL15068049": r"C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1",
"Me2PPh": r"CP(C)C1=CC=CC=C1",
}
bases = {
"Potassium acetate": r"O=C([O-])C.[K+]",
"Potassium pivalate": r"O=C([O-])C(C)(C)C.[K+]",
"Cesium acetate": r"O=C([O-])C.[Cs+]",
"Cesium pivalate": r"O=C([O-])C(C)(C)C.[Cs+]",
}
defaults = (0.1, 90, "DMAc", "JackiePhos", "Cesium acetate")
iface = gr.Interface(
fn=lookup,
inputs=[
gr.Radio(label="Concentration", choices=[0.057, 0.1, 0.153], value=defaults[0]),
gr.Radio(label="Temperature", choices=[90, 105, 120], value=defaults[1]),
gr.Radio(label="Solvent", choices=list(solvents.keys()), value=defaults[2]),
gr.Radio(label="Ligand", choices=list(ligands.keys()), value=defaults[3]),
gr.Radio(label="Base", choices=list(bases.keys()), value=defaults[4]),
],
outputs=gr.Number(lookup(*defaults), label="yield value (maximize)"),
)
iface.launch()
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