Add arylation example

README.md

@@ -1,12 +1,14 @@
 ---
-title: ArylHalides
-emoji: 🐨
-colorFrom: indigo
-colorTo: pink
+title: Direct Arylation Reaction Conditions
+emoji: 🧪
+colorFrom: yellow
+colorTo: purple
 sdk: gradio
-sdk_version: 4.23.0
+sdk_version: 4.21.0
 app_file: app.py
 pinned: false
+license: mit
+short_description: Optimize direct arylation reaction conditions
 ---
 
 Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference

app.py

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+import gradio as gr
+import pandas as pd
+
+
+# Goal: Maximize
+# Publication reporting the dataset: Ahnemanet al. Predicting reaction performance in
+# C–N cross-coupling using machine learning. Science 360, 186–190 (2018)
+# https://www.science.org/doi/10.1126/science.aar5169#supplementary-materials
+def lookup(base: str, ligand: str, additive: str, aryl_halide: str):
+    data = pd.read_csv("./data.csv", delimiter=",", index_col=None)
+    other = pd.DataFrame.from_records(
+        {
+            "base": base,
+            "ligand": ligand,
+            "additive": additive,
+            "aryl_halide": aryl_halide,
+        },
+        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]]
+
+
+base = {
+    "BTMG": "CN(C)/C(N(C)C)=N\\C(C)(C)C",
+    "MTBD": "CN1CCCN2CCCN=C12",
+    "P2Et": "CN(C)P(N(C)C)(N(C)C)=NP(N(C)C)(N(C)C)=NCC",
+}
+ligand = {
+    "XPhos": "CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)C4CCCCC4)C=CC=C2",
+    "t-BuXPhos": "CC(C)C(C=C(C(C)C)C=C1C(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C",
+    "t-BuBrettPhos": "CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C(C)(C)C)C(C)(C)C)C(OC)=CC=C2OC",
+    "AdBrettPhos": "CC(C1=C(C2=C(OC)C=CC(OC)=C2P(C34CC5CC(C4)CC(C5)C3)C67CC8CC(C7)CC(C8)C6)C(C(C)C)=CC(C(C)C)=C1)C",
+}
+
+additive = {
+    "3,5-dimethylisoxazole": "Cc1onc(C)c1",
+    "3-methyl-5-phenylisoxazole": "Cc1cc(on1)c2ccccc2",
+    "3-methylisoxazole": "Cc1ccon1",
+    "3-phenylisoxazole": "o1ccc(n1)c2ccccc2",
+    "4-phenylisoxazole": "o1cc(cn1)c2ccccc2",
+    "5-(2,6-difluorophenyl)isoxazole": "Fc1cccc(F)c1c2oncc2",
+    "5-Phenyl-1,2,4-oxadiazole": "c1ccc(-c2ncno2)cc1",
+    "5-methyl-3-(1H-pyrrol-1-yl)isoxazole": "Cc1onc(c1)n2cccc2",
+    "5-methylisoxazole": "Cc1oncc1",
+    "5-phenylisoxazole": "o1nccc1c2ccccc2",
+    "N,N-dibenzylisoxazol-3-amine": "C(N(Cc1ccccc1)c2ccon2)c3ccccc3",
+    "N,N-dibenzylisoxazol-5-amine": "C(N(Cc1ccccc1)c2oncc2)c3ccccc3",
+    "benzo[c]isoxazole": "o1cc2ccccc2n1",
+    "benzo[d]isoxazole": "o1ncc2ccccc12",
+    "ethyl-3-methoxyisoxazole-5-carboxylate": "CCOC(=O)c1onc(OC)c1",
+    "ethyl-3-methylisoxazole-5-carboxylate": "CCOC(=O)c1onc(C)c1",
+    "ethyl-5-methylisoxazole-3-carboxylate": "CCOC(=O)c1cc(C)on1",
+    "ethyl-5-methylisoxazole-4-carboxylate": "CCOC(=O)c1cnoc1C",
+    "ethyl-isoxazole-3-carboxylate": "CCOC(=O)c1ccon1",
+    "ethyl-isoxazole-4-carboxylate": "CCOC(=O)c1conc1",
+    "methyl-5-(furan-2-yl)isoxazole-3-carboxylate": "COC(=O)c1cc(on1)c2occc2",
+    "methyl-5-(thiophen-2-yl)isoxazole-3-carboxylate": "COC(=O)c1cc(on1)c2sccc2",
+    "methyl-isoxazole-5-carboxylate": "COC(=O)c1oncc1",
+}
+
+aryl_haylide = {
+    '1-bromo-4-ethylbenzene': 'CCc1ccc(Br)cc1',
+    '1-bromo-4-methoxybenzene': 'COc1ccc(Br)cc1',
+    '1-chloro-4-(trifluoromethyl)benzene': 'FC(F)(F)c1ccc(Cl)cc1',
+    '1-chloro-4-methoxybenzene': 'COc1ccc(Cl)cc1',
+    '1-iodo-4-methoxybenzene': 'COc1ccc(I)cc1',
+    '2-bromopyridine': 'Brc1ccccn1',
+    '2-iodopyridine': 'Ic1ccccn1',
+    '3-bromopyridine': 'Brc1cccnc1',
+    '3-chloropyridine': 'Clc1cccnc1'
+}
+
+defaults = (
+"P2Et","XPhos","5-phenylisoxazole","1-chloro-4-(trifluoromethyl)benzene"
+)
+
+iface = gr.Interface(
+    fn=lookup,
+    inputs=[
+        gr.Radio(label="Base", choices=list(base.keys()), value=defaults[0]),
+        gr.Radio(label="Ligand", choices=list(ligand.keys()), value=defaults[1]),
+        gr.Radio(label="Additive", choices=list(additive.keys()), value=defaults[2]),
+        gr.Radio(
+            label="Aryl Haylide", choices=list(aryl_haylide.keys()), value=defaults[3]
+        ),
+    ],
+    outputs=gr.Number(lookup(*defaults), label="yield value (maximize)"),
+)
+iface.launch()

gitattributes

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+*.arrow filter=lfs diff=lfs merge=lfs -text
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requirements.txt

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+numpy
+gradio
+pandas