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