| import gradio as gr |
| import pandas as pd |
|
|
|
|
| |
| |
| 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() |
|
|
