diff --git a/.gitignore b/.gitignore
index ab3512e..104b5e3 100644
--- a/.gitignore
+++ b/.gitignore
@@ -26,4 +26,7 @@ api/data/
# Test files
tests/.env
-.pytest_cache
\ No newline at end of file
+.pytest_cache
+
+# Temp
+temp/
\ No newline at end of file
diff --git a/api/draw_utils.py b/api/draw_utils.py
index cf14e78..9410efd 100644
--- a/api/draw_utils.py
+++ b/api/draw_utils.py
@@ -252,7 +252,7 @@ def mol_to_image(
[a.SetAtomMapNum(0) for a in mol.GetAtoms()]
if show_atom_indices:
mol.UpdatePropertyCache(False)
- if abbreviate and not highlight_atoms and not highlight_bonds and clear_map:
+ if abbreviate and not highlight_atoms and not highlight_bonds and clear_map and not show_atom_indices:
mol.UpdatePropertyCache(False)
mol = rdAbbreviations.CondenseMolAbbreviations(mol, ABBREVIATIONS)
if update:
@@ -494,7 +494,7 @@ def molecule_smiles_to_image(
"""
if not highlight and split:
mols = [Chem.MolFromSmarts(smi) if show_atom_indices else Chem.MolFromSmiles(smi) for smi in smiles.split(".")]
- images = [mol_to_image(mol, svg=svg, transparent=transparent, abbreviate=abbreviate, reference=reference, **kwargs) for mol in mols]
+ images = [mol_to_image(mol, svg=svg, transparent=transparent, abbreviate=abbreviate, reference=reference, show_atom_indices=show_atom_indices, **kwargs) for mol in mols]
return combine_images_horizontally(images, transparent=transparent, return_png=return_png)
mol = Chem.MolFromSmarts(smiles) if show_atom_indices else Chem.MolFromSmiles(smiles)
@@ -539,51 +539,63 @@ def molecule_smiles_to_image(
print("Unable to determine atom highlights using specified reacting atoms. Drawing without highlights.")
tb.print_exc()
- return mol_to_image(mol, svg=svg, transparent=transparent, return_png=return_png, abbreviate=abbreviate, reference=reference, **kwargs)
+ return mol_to_image(mol, svg=svg, transparent=transparent, return_png=return_png, abbreviate=abbreviate, reference=reference, show_atom_indices=show_atom_indices, **kwargs)
def determine_highlight_colors(mol, frag_map, frag_idx=None):
"""
Determine highlight colors for reactants and products based on atom map.
- Adapted from RDKit MolDraw2D.DrawReaction
- https://github.com/rdkit/rdkit/blob/Release_2020_09_5/Code/GraphMol/MolDraw2D/MolDraw2D.cpp#L547
-
- If ``frag_idx`` is specified:
- * The molecule is considered a reactant fragment
- * All atoms in the molecule will be highlighted using the same color
- * ``frag_map`` will be updated in place
-
- Otherwise:
- * The molecule is considered a product fragment
- * Atoms will be colored based the contents of ``frag_map``
- * ``frag_map`` will not be altered
+ More robust behavior:
+ - When frag_idx is provided (building phase): assign every mapped atom's mapno
+ to frag_idx in frag_map (overwriting if already present).
+ - When frag_idx is None (drawing phase): only highlight atoms whose mapno exists
+ in frag_map (skip unknown map numbers instead of raising KeyError).
Args:
mol (Chem.Mol): molecule object to analyze
- frag_map (dict): mapping from atom map number to fragment index
- frag_idx (int, optional): current fragment index
+ frag_map (dict[int, int]): mapping from atom map number -> fragment index
+ frag_idx (int, optional): current fragment index when building frag_map
Returns:
- dict: containing highlight kwargs for ``mol_to_image``
+ dict: highlight kwargs for mol_to_image
"""
highlight_atoms = []
highlight_bonds = []
highlight_atom_colors = {}
highlight_bond_colors = {}
+
for atom in mol.GetAtoms():
mapno = atom.GetAtomMapNum()
- if mapno:
- idx = atom.GetIdx()
- if frag_idx is not None:
- frag_map[mapno] = frag_idx
- highlight_atoms.append(idx)
- highlight_atom_colors[idx] = HIGHLIGHT_COLORS[frag_map[mapno] % len(HIGHLIGHT_COLORS)]
- for atom2 in atom.GetNeighbors():
- if atom2.GetIdx() < idx and highlight_atom_colors.get(atom2.GetIdx()) == highlight_atom_colors[idx]:
- bond_idx = mol.GetBondBetweenAtoms(idx, atom2.GetIdx()).GetIdx()
- highlight_bonds.append(bond_idx)
- highlight_bond_colors[bond_idx] = highlight_atom_colors[idx]
+ if not mapno:
+ continue # RDKit uses 0 for "no mapping"
+
+ # Build-phase: record map number -> fragment index
+ if frag_idx is not None:
+ frag_map[mapno] = frag_idx
+
+ # Draw-phase: if we don't know this map number, skip it (don't crash)
+ frag = frag_map.get(mapno)
+ if frag is None:
+ continue
+
+ idx = atom.GetIdx()
+ color = HIGHLIGHT_COLORS[frag % len(HIGHLIGHT_COLORS)]
+
+ highlight_atoms.append(idx)
+ highlight_atom_colors[idx] = color
+
+ # Highlight bonds between same-colored neighboring atoms
+ for atom2 in atom.GetNeighbors():
+ j = atom2.GetIdx()
+ if j < idx and highlight_atom_colors.get(j) == color:
+ bond = mol.GetBondBetweenAtoms(idx, j)
+ if bond is None:
+ continue
+ bond_idx = bond.GetIdx()
+ highlight_bonds.append(bond_idx)
+ highlight_bond_colors[bond_idx] = color
+
return {
"highlight_atoms": highlight_atoms,
"highlight_bonds": highlight_bonds,
@@ -591,8 +603,7 @@ def determine_highlight_colors(mol, frag_map, frag_idx=None):
"highlight_bond_colors": highlight_bond_colors,
}
-
-
+
def reaction_smiles_to_image(smiles, svg=True, transparent=True, return_png=True, retro=False, highlight=False, align=False, plus=True, update=True, show_atom_indices=False,**kwargs):
"""
Create image of the provided reaction SMILES string. Omits agents.
@@ -637,10 +648,12 @@ def reaction_smiles_to_image(smiles, svg=True, transparent=True, return_png=True
if plus and i > 0:
images.append(draw_plus(svg=svg, transparent=transparent))
smiles = Chem.MolToSmarts(mol) if show_atom_indices else Chem.MolToSmiles(mol)
- if smiles.count(".") > 1:
+ # Only split when NOT highlighting; splitting breaks highlight atom indices
+ if (not highlight) and smiles.count(".") > 1:
images.append(molecule_smiles_to_image(smiles, svg=svg, transparent=transparent, **kwargs))
else:
- images.append(mol_to_image(mol, svg=svg, transparent=transparent, update=update, show_atom_indices=show_atom_indices, **kwargs))
+ images.append(mol_to_image(mol, svg=svg, transparent=transparent, update=update,
+ show_atom_indices=show_atom_indices, **kwargs))
images.append(draw_arrow(retro=retro, svg=svg, transparent=transparent))
diff --git a/api/environment.yml b/api/environment.yml
index f8dcbf7..54cde61 100644
--- a/api/environment.yml
+++ b/api/environment.yml
@@ -5,7 +5,7 @@ channels:
dependencies:
- svgutils
- python=3.12
- - rdkit=2024.3.5
+ - rdkit=2025.03.2
- networkx
- pip
- pip:
diff --git a/api/server.py b/api/server.py
index 2f94b74..957319b 100644
--- a/api/server.py
+++ b/api/server.py
@@ -268,7 +268,8 @@ class Availability(BaseModel):
class InputFile(BaseModel):
synth_graph: Optional[SynthGraph] = None
evidence_synth_graph: Optional[SynthGraph] = None
- predictive_synth_graph: Optional[SynthGraph] = None
+ predicted_synth_graph: Optional[SynthGraph] = None
+ predictive_synth_graph: Optional[SynthGraph] = None # Deprecated: Use predicted_synth_graph
routes: Optional[List[Route]] = None
availability: Optional[list[Availability]] = None
@@ -521,6 +522,7 @@ async def rxsmiles_to_svg_endpoint(rxsmiles: str = 'CCO.CC(=O)O>>CC(=O)OCC.O', h
Unable to generate reaction SVG
""".strip()
+ logger.error(f"Error generating SVG for rxsmiles {rxsmiles}: {e}")
if base64_encode:
svg = base64.b64encode(svg.encode('utf-8')).decode('utf-8')
@@ -669,7 +671,7 @@ def flatten_dict(d, parent_key='', sep='_'):
return dict(items)
-def convert_to_cytoscape_json(aicp_graph, synth_graph_key="synth_graph", convert_route=False, predicted_route=False, route_index=0):
+def convert_to_cytoscape_json(aicp_graph, synth_graph_key="synth_graph", convert_route=False, is_predicted=False, route_index=0):
# Try to get the specified graph, with fallback logic similar to frontend
synth_graph = None
@@ -679,10 +681,12 @@ def convert_to_cytoscape_json(aicp_graph, synth_graph_key="synth_graph", convert
synth_graph = aicp_graph["synth_graph"]
elif "evidence_synth_graph" in aicp_graph and aicp_graph["evidence_synth_graph"] is not None:
synth_graph = aicp_graph["evidence_synth_graph"]
+ elif "predicted_synth_graph" in aicp_graph and aicp_graph["predicted_synth_graph"] is not None:
+ synth_graph = aicp_graph["predicted_synth_graph"]
elif "predictive_synth_graph" in aicp_graph and aicp_graph["predictive_synth_graph"] is not None:
- synth_graph = aicp_graph["predictive_synth_graph"]
+ synth_graph = aicp_graph["predictive_synth_graph"] # Backward compatibility
else:
- raise ValueError(f"No synthesis graph found. Looked for: {synth_graph_key}, synth_graph, evidence_synth_graph, predictive_synth_graph")
+ raise ValueError(f"No synthesis graph found. Looked for: {synth_graph_key}, synth_graph, evidence_synth_graph, predicted_synth_graph, predictive_synth_graph")
if convert_route:
routes = aicp_graph.get("routes", [])
@@ -724,7 +728,7 @@ def convert_to_cytoscape_json(aicp_graph, synth_graph_key="synth_graph", convert
]
aggregated_yield = "N/A"
- if predicted_route:
+ if is_predicted:
for node in filtered_nodes:
node_type = node["data"].get("node_type", "")
if isinstance(node_type, str) and node_type.lower() == "substance":
@@ -758,11 +762,11 @@ def convert_to_cytoscape_json(aicp_graph, synth_graph_key="synth_graph", convert
# Generate name based on whether this is a route or full graph
if convert_route:
# Route name: Include reaction steps, index, and type
- route_type = "Predicted" if predicted_route else "Evidence"
+ route_type = "Predicted" if is_predicted else "Evidence"
cytoscape_name = f"{target_inchikey}_SD_{reaction_steps} - Route {route_index} - {route_type}"
else:
# Full graph name: Simple format
- graph_type = "Predicted Graph" if predicted_route else "Evidence Graph"
+ graph_type = "Predicted Graph" if is_predicted else "Evidence Graph"
cytoscape_name = f"{target_inchikey} - {graph_type}"
return {
@@ -820,7 +824,7 @@ def send_to_cytoscape(
layout_type: str = "hierarchical",
send_all_routes: bool = True,
synth_graph_key: str = "synth_graph",
- predicted_route: bool = False,
+ is_predicted: bool = False,
convert_route: bool = False,
route_index: int = 0,
):
@@ -834,7 +838,7 @@ def send_to_cytoscape(
- layout_type (str, optional): Layout algorithm name (e.g., "hierarchical"). Defaults to "hierarchical".
- send_all_routes (bool, optional): If True, sends all routes as separate networks. If False, uses single route/graph mode. Defaults to True.
- synth_graph_key (str, optional): Key in the input JSON containing the synthesis graph. Defaults to "synth_graph". Auto-detects if not present.
- - predicted_route (bool, optional): If True, relabels substance nodes (e.g., by InChIKey) and marks network as predicted. Only used when send_all_routes=False.
+ - is_predicted (bool, optional): If True, relabels substance nodes (e.g., by InChIKey) and marks network as predicted. Only used when send_all_routes=False.
- convert_route (bool, optional): If True, filters the graph to a single route. Only used when send_all_routes=False. Defaults to False.
- route_index (int, optional): Index into the 'routes' array to select a route. Only used when send_all_routes=False and convert_route=True. Defaults to 0.
@@ -863,7 +867,7 @@ def send_to_cytoscape(
network_json,
synth_graph_key,
convert_route,
- predicted_route,
+ is_predicted,
route_index
)
return _send_single_network_to_cytoscape(converted_json, layout_type)
@@ -876,14 +880,16 @@ def send_to_cytoscape(
routes = network_json.get("routes", [])
results = []
- # First, send all available full graphs (synth_graph, evidence_synth_graph, predictive_synth_graph)
+ # First, send all available full graphs (synth_graph, evidence_synth_graph, predicted_synth_graph)
graph_types = []
if "synth_graph" in network_json and network_json["synth_graph"] is not None:
graph_types.append(("synth_graph", False, "Evidence Synthesis Graph"))
if "evidence_synth_graph" in network_json and network_json["evidence_synth_graph"] is not None:
graph_types.append(("evidence_synth_graph", False, "Evidence Synthesis Graph"))
- if "predictive_synth_graph" in network_json and network_json["predictive_synth_graph"] is not None:
- graph_types.append(("predictive_synth_graph", True, "Predictive Synthesis Graph"))
+ if "predicted_synth_graph" in network_json and network_json["predicted_synth_graph"] is not None:
+ graph_types.append(("predicted_synth_graph", True, "Predicted Synthesis Graph"))
+ elif "predictive_synth_graph" in network_json and network_json["predictive_synth_graph"] is not None:
+ graph_types.append(("predictive_synth_graph", True, "Predicted Synthesis Graph")) # Backward compatibility
# Send each full graph
for graph_key, is_predicted, graph_name in graph_types:
@@ -894,7 +900,7 @@ def send_to_cytoscape(
network_json,
graph_key,
convert_route=False,
- predicted_route=is_predicted,
+ is_predicted=is_predicted,
route_index=0
)
@@ -940,13 +946,20 @@ def send_to_cytoscape(
logger.info(f"Processing route {idx}: {route_name}")
# Use the correct graph key based on route type
- route_graph_key = "predictive_synth_graph" if is_predicted else synth_graph_key
+ # Check predicted_synth_graph first, fallback to predictive_synth_graph for backward compatibility
+ if is_predicted:
+ if "predicted_synth_graph" in network_json and network_json["predicted_synth_graph"] is not None:
+ route_graph_key = "predicted_synth_graph"
+ else:
+ route_graph_key = "predictive_synth_graph" # Backward compatibility
+ else:
+ route_graph_key = synth_graph_key
converted_json = convert_to_cytoscape_json(
network_json,
route_graph_key,
convert_route=True,
- predicted_route=is_predicted,
+ is_predicted=is_predicted,
route_index=idx
)
@@ -1168,7 +1181,7 @@ async def _convert_to_aicp(request: ConvertToAicpRequest) -> dict:
# Return converted graph
return {
- "predictive_synth_graph": {
+ "predicted_synth_graph": {
"nodes": nodes,
"edges": edges
},
diff --git a/data/hybrid_routes_example.json b/data/hybrid_routes_example.json
index 22ef22f..1d4f6af 100644
--- a/data/hybrid_routes_example.json
+++ b/data/hybrid_routes_example.json
@@ -2707,7 +2707,7 @@
}
]
},
- "predictive_synth_graph": {
+ "predicted_synth_graph": {
"nodes": [
{
"node_label": "45427382-fde3-4163-8315-468e47f1ebab",
diff --git a/data/merged_example.json b/data/merged_example.json
new file mode 100644
index 0000000..63414c7
--- /dev/null
+++ b/data/merged_example.json
@@ -0,0 +1,6605 @@
+{
+ "target_molecule_inchikey": "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "target_molecule_smiles": "O=C(O)c1cc(-c2ccccc2)cc2cc[nH]c12",
+ "reaction_steps": 2,
+ "evidence_routes_success": true,
+ "predicted_routes_success": true,
+ "routes": [
+ {
+ "aggregated_yield": 58.84784878828043,
+ "predicted": false,
+ "route_index": 1,
+ "route_status": "Viable Synthesis Route",
+ "method": "AICP",
+ "route_node_labels": [
+ "RYHBNJHYFVUHQT-UHFFFAOYSA-N",
+ "YSFZPMNRVJTVIV-UHFFFAOYSA-N",
+ "FJDQFPXHSGXQBY-UHFFFAOYSA-L",
+ "HXITXNWTGFUOAU-UHFFFAOYSA-N",
+ "ASPIRE-6958145032533313838",
+ "YJVFFLUZDVXJQI-UHFFFAOYSA-L",
+ "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
+ "ASPIRE-2097084335487425141",
+ "OKKJLVBELUTLKV-UHFFFAOYSA-N",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
+ "VZYDZTIPNOBVNC-UHFFFAOYSA-N",
+ "WMFOQBRAJBCJND-UHFFFAOYSA-M",
+ "OTOSIXGMLYKKOW-UHFFFAOYSA-M",
+ "PCHJSUWPFVWCPO-UHFFFAOYSA-N",
+ "AUVSUPMVIZXUOG-UHFFFAOYSA-N",
+ "ASPIRE-4105087716800423292"
+ ]
+ },
+ {
+ "aggregated_yield": 57.61799729751479,
+ "predicted": false,
+ "route_index": 2,
+ "route_status": "Viable Synthesis Route",
+ "method": "AICP",
+ "route_node_labels": [
+ "RYHBNJHYFVUHQT-UHFFFAOYSA-N",
+ "YSFZPMNRVJTVIV-UHFFFAOYSA-N",
+ "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
+ "FJDQFPXHSGXQBY-UHFFFAOYSA-L",
+ "HXITXNWTGFUOAU-UHFFFAOYSA-N",
+ "ASPIRE-6958145032533313838",
+ "YJVFFLUZDVXJQI-UHFFFAOYSA-L",
+ "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
+ "ASPIRE-2672521253083458424",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "OKKJLVBELUTLKV-UHFFFAOYSA-N",
+ "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
+ "VZYDZTIPNOBVNC-UHFFFAOYSA-N",
+ "OTOSIXGMLYKKOW-UHFFFAOYSA-M",
+ "VLKZOEOYAKHREP-UHFFFAOYSA-N",
+ "WMFOQBRAJBCJND-UHFFFAOYSA-M",
+ "ASPIRE-4105087716800423292"
+ ]
+ },
+ {
+ "aggregated_yield": 57.61799729751479,
+ "predicted": false,
+ "route_index": 3,
+ "route_status": "Viable Synthesis Route",
+ "method": "AICP",
+ "route_node_labels": [
+ "RYHBNJHYFVUHQT-UHFFFAOYSA-N",
+ "YSFZPMNRVJTVIV-UHFFFAOYSA-N",
+ "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
+ "FJDQFPXHSGXQBY-UHFFFAOYSA-L",
+ "ANUZKYYBDVLEEI-UHFFFAOYSA-N",
+ "HXITXNWTGFUOAU-UHFFFAOYSA-N",
+ "ASPIRE-6958145032533313838",
+ "YJVFFLUZDVXJQI-UHFFFAOYSA-L",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "OKKJLVBELUTLKV-UHFFFAOYSA-N",
+ "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
+ "VZYDZTIPNOBVNC-UHFFFAOYSA-N",
+ "OTOSIXGMLYKKOW-UHFFFAOYSA-M",
+ "WMFOQBRAJBCJND-UHFFFAOYSA-M",
+ "ASPIRE-4105087716800423292",
+ "ASPIRE-8090828743022637323"
+ ]
+ },
+ {
+ "predicted": true,
+ "source": "ASKCOS v2",
+ "route_index": 4,
+ "route_node_labels": [
+ "NJSFLYKFAHEEET-UHFFFAOYSA-N",
+ "287c4669-a6a7-42b4-9cd8-403259dc7e36",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N"
+ ]
+ },
+ {
+ "predicted": true,
+ "source": "ASKCOS v2",
+ "route_index": 5,
+ "route_node_labels": [
+ "YVPFHVKOHMYAHB-UHFFFAOYSA-N",
+ "NTIQTKXSDRUAOC-UHFFFAOYSA-M",
+ "659dbbdc-9182-49f0-b217-5978e482cd70",
+ "AAJMEFMGYGSJPA-UHFFFAOYSA-N",
+ "e2b32b2f-925c-44e6-bd73-4a305d8b0b75",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N"
+ ]
+ },
+ {
+ "predicted": true,
+ "source": "ASKCOS v2",
+ "route_index": 6,
+ "route_node_labels": [
+ "SDMOTXWDDFBAMM-UHFFFAOYSA-N",
+ "HXITXNWTGFUOAU-UHFFFAOYSA-N",
+ "3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "VMTPCPGYOUPMEU-UHFFFAOYSA-N",
+ "a71404ab-ef31-4341-b11a-c1f0338c0666",
+ "BACODVKOMBXPLL-UHFFFAOYSA-N"
+ ]
+ }
+ ],
+ "synth_graph": {
+ "nodes": [
+ {
+ "node_label": "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "node_type": "substance",
+ "uuid": "substance_da2a646a25fc5aa2427dd50c68cc4b86da7fafdd2c912d65e67d2a4db9892a65",
+ "inchikey": "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "canonical_smiles": "O=C(O)c1cc(-c2ccccc2)cc2cc[nH]c12",
+ "srole": "tm",
+ "route_assembly_type": {
+ "is_predicted": false,
+ "is_evidence": true
+ },
+ "provenance": {
+ "is_in_aicp": false,
+ "is_in_uspto_full": true,
+ "is_in_savi_130k": false,
+ "is_from_askcos": false,
+ "patents": [],
+ "patent_paragraph_nums": []
+ }
+ },
+ {
+ "node_label": "ASPIRE-4105087716800423292",
+ "node_type": "reaction",
+ "uuid": "reaction_96af5b2032390055fe1fb409e44e6201c0bea544e20f29a1f287fb95b52cfe18",
+ "rxid": "ASPIRE-4105087716800423292",
+ "rxsmiles": "Br[c:6]1[cH:5][c:4]([C:2](=[O:1])[OH:3])[c:18]2[c:14]([cH:13]1)[cH:15][cH:16][nH:17]2.OB(O)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[Cl-].[Pd+2].CC(=O)[O-].CC(=O)[O-].[Cs+].[Cs+].O=C([O-])[O-].C1COCCO1.O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]2[cH:15][cH:16][nH:17][c:18]12 |f:2.3,4.5.6,7.8.9|",
+ "rxclass": "3.1 Suzuki coupling",
+ "rxname": "3.1.1 Bromo Suzuki coupling",
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+ "edge_label": "287c4669-a6a7-42b4-9cd8-403259dc7e36|BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "edge_type": "PRODUCT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "PRODUCT_OF_ed96e1b4ca614674ba0d40dcaaf47a63",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "YVPFHVKOHMYAHB-UHFFFAOYSA-N",
+ "end_node": "659dbbdc-9182-49f0-b217-5978e482cd70",
+ "edge_label": "YVPFHVKOHMYAHB-UHFFFAOYSA-N|659dbbdc-9182-49f0-b217-5978e482cd70",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_2c6d33780efd4b07a522fdd684dfb051",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "NTIQTKXSDRUAOC-UHFFFAOYSA-M",
+ "end_node": "659dbbdc-9182-49f0-b217-5978e482cd70",
+ "edge_label": "NTIQTKXSDRUAOC-UHFFFAOYSA-M|659dbbdc-9182-49f0-b217-5978e482cd70",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_3fc1c978d46742888e4d3226ec5cbe5a",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "659dbbdc-9182-49f0-b217-5978e482cd70",
+ "end_node": "AAJMEFMGYGSJPA-UHFFFAOYSA-N",
+ "edge_label": "659dbbdc-9182-49f0-b217-5978e482cd70|AAJMEFMGYGSJPA-UHFFFAOYSA-N",
+ "edge_type": "PRODUCT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "PRODUCT_OF_56cd5d3022ac498db59ecf3b3934056a",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "AAJMEFMGYGSJPA-UHFFFAOYSA-N",
+ "end_node": "e2b32b2f-925c-44e6-bd73-4a305d8b0b75",
+ "edge_label": "AAJMEFMGYGSJPA-UHFFFAOYSA-N|e2b32b2f-925c-44e6-bd73-4a305d8b0b75",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_19dd9116b04740998b6d1c901415434d",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "e2b32b2f-925c-44e6-bd73-4a305d8b0b75",
+ "end_node": "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "edge_label": "e2b32b2f-925c-44e6-bd73-4a305d8b0b75|BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "edge_type": "PRODUCT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "PRODUCT_OF_d0902c37e022488cad56756b02b9c520",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "SDMOTXWDDFBAMM-UHFFFAOYSA-N",
+ "end_node": "3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "edge_label": "SDMOTXWDDFBAMM-UHFFFAOYSA-N|3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_717451036d7b4363bcaba7ee758c9710",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
+ "end_node": "3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "edge_label": "HXITXNWTGFUOAU-UHFFFAOYSA-N|3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_b60172d94f0749c8abcb77fc77ed95bc",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "3d609715-c3d8-4ad1-a5b0-00f49bd8544b",
+ "end_node": "VMTPCPGYOUPMEU-UHFFFAOYSA-N",
+ "edge_label": "3d609715-c3d8-4ad1-a5b0-00f49bd8544b|VMTPCPGYOUPMEU-UHFFFAOYSA-N",
+ "edge_type": "PRODUCT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "PRODUCT_OF_f397bc579ae942948ceb2baa3955621f",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "VMTPCPGYOUPMEU-UHFFFAOYSA-N",
+ "end_node": "a71404ab-ef31-4341-b11a-c1f0338c0666",
+ "edge_label": "VMTPCPGYOUPMEU-UHFFFAOYSA-N|a71404ab-ef31-4341-b11a-c1f0338c0666",
+ "edge_type": "REACTANT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "REACTANT_OF_b0a55ae0acc0498cb418d21ff7dfcf52",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ },
+ {
+ "start_node": "a71404ab-ef31-4341-b11a-c1f0338c0666",
+ "end_node": "BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "edge_label": "a71404ab-ef31-4341-b11a-c1f0338c0666|BACODVKOMBXPLL-UHFFFAOYSA-N",
+ "edge_type": "PRODUCT_OF",
+ "provenance": {
+ "is_in_aicp": null,
+ "is_in_uspto_full": null,
+ "is_in_savi_130k": null,
+ "is_from_askcos": true,
+ "patents": null,
+ "patent_paragraph_nums": null
+ },
+ "uuid": "PRODUCT_OF_b3169f31361d4de188b15f519783b7bd",
+ "inchikey": "",
+ "rxid": "",
+ "route_assembly_type": {
+ "is_predicted": true,
+ "is_evidence": false
+ }
+ }
+ ]
+ },
+ "num_routes": 6,
+ "num_evidence_routes": 3,
+ "num_predicted_routes": 3
+}
\ No newline at end of file
diff --git a/ui/src/App.js b/ui/src/App.js
index 3658823..14510b0 100644
--- a/ui/src/App.js
+++ b/ui/src/App.js
@@ -335,7 +335,7 @@ function App() {
subgraphIndex < aicpGraph.routes.length
) {
let data = aicpGraph;
- const mappedData = mapGraphDataToCytoscape(data, subgraphIndex);
+ const mappedData = mapGraphDataToCytoscape(data, subgraphIndex, usePredictedGraph);
updateCytoscapeGraph(mappedData);
resetReagentOriginalGraph.current = true;
}
diff --git a/ui/src/components/GraphRetrieval/ExampleGraphs.jsx b/ui/src/components/GraphRetrieval/ExampleGraphs.jsx
index 6f72817..895a715 100644
--- a/ui/src/components/GraphRetrieval/ExampleGraphs.jsx
+++ b/ui/src/components/GraphRetrieval/ExampleGraphs.jsx
@@ -13,6 +13,7 @@ const exampleJsonFiles = [
askcosRoute: true,
},
{ name: "Hybrid Routes Example", path: "/data/hybrid_routes_example.json" },
+ { name: "Merged Routes Example", path: "/data/merged_example.json" },
];
const ExampleGraphs = () => {
diff --git a/ui/src/components/NetworkSearchMenu.jsx b/ui/src/components/NetworkSearchMenu.jsx
index 763548a..0c9614a 100644
--- a/ui/src/components/NetworkSearchMenu.jsx
+++ b/ui/src/components/NetworkSearchMenu.jsx
@@ -23,6 +23,7 @@ const NetworkSearchMenu = () => {
const [selectedRetrievalOption, setSelectedRetrievalOption] = useState(
"json"
);
+ const [primarySynthGraph, setPrimarySynthGraph] = useState(null);
const [evidenceSynthGraph, setEvidenceSynthGraph] = useState(null);
const [predictedSynthGraph, setPredictedSynthGraph] = useState(null);
const [routeOptions, setRouteOptions] = useState(null);
@@ -42,10 +43,22 @@ const NetworkSearchMenu = () => {
// When aicpGraph changes, update the synth graph states
useEffect(() => {
if (aicpGraph) {
- setEvidenceSynthGraph(
- aicpGraph.synth_graph || aicpGraph.evidence_synth_graph || null
- );
- setPredictedSynthGraph(aicpGraph.predictive_synth_graph || null);
+ const primary = aicpGraph.synth_graph || null;
+ const evidence = aicpGraph.evidence_synth_graph || null;
+ const predicted = aicpGraph.predicted_synth_graph || aicpGraph.predictive_synth_graph || null;
+
+ setPrimarySynthGraph(primary);
+
+ // Only show evidence graph if it exists AND differs from primary synth_graph
+ // (or if primary doesn't exist)
+ const showEvidence = evidence && (!primary || JSON.stringify(evidence) !== JSON.stringify(primary));
+ setEvidenceSynthGraph(showEvidence ? evidence : null);
+
+ // Only show predicted graph if it exists AND differs from primary synth_graph
+ // (or if primary doesn't exist)
+ const showPredicted = predicted && (!primary || JSON.stringify(predicted) !== JSON.stringify(primary));
+ setPredictedSynthGraph(showPredicted ? predicted : null);
+
setRouteOptions(aicpGraph.routes || null);
}
}, [aicpGraph]);
@@ -53,6 +66,7 @@ const NetworkSearchMenu = () => {
// Update dropdownDisabled based on the updated state values
useEffect(() => {
const shouldDisable =
+ primarySynthGraph == null &&
evidenceSynthGraph == null &&
predictedSynthGraph == null &&
routeOptions == null;
@@ -66,23 +80,30 @@ const NetworkSearchMenu = () => {
if (routeOptions) {
onRouteChange("Route 0");
+ } else if (primarySynthGraph) {
+ onRouteChange("PrimarySynthGraph");
} else if (evidenceSynthGraph) {
onRouteChange("SynthGraph");
} else if (predictedSynthGraph) {
- onRouteChange("PredictiveGraph");
+ onRouteChange("PredictedGraph");
}
}
- }, [evidenceSynthGraph, predictedSynthGraph, routeOptions]);
+ }, [primarySynthGraph, evidenceSynthGraph, predictedSynthGraph, routeOptions]);
// On route change
const onRouteChange = (value) => {
setSelectedOption(value);
- if (value == "SynthGraph") {
+ if (value == "PrimarySynthGraph") {
+ setSubgraphIndex(-3);
+ preserveSubgraphIndexRef.current = true;
+ resetReagentOriginalGraph.current = true;
+ setUsePredictedGraph(false);
+ } else if (value == "SynthGraph") {
setSubgraphIndex(-1);
preserveSubgraphIndexRef.current = true;
resetReagentOriginalGraph.current = true;
setUsePredictedGraph(false);
- } else if (value == "PredictiveGraph") {
+ } else if (value == "PredictedGraph") {
setSubgraphIndex(-2);
preserveSubgraphIndexRef.current = true;
resetReagentOriginalGraph.current = true;
@@ -124,13 +145,18 @@ const NetworkSearchMenu = () => {
onChange={(value) => onRouteChange(value)}
data-testid="SynthesisRouteDropdown"
>
+ {aicpGraph && primarySynthGraph && (
+
+ Synth Graph
+
+ )}
{aicpGraph && evidenceSynthGraph && (
Evidence Synth Graph
)}
{aicpGraph && predictedSynthGraph && (
-
+
Predicted Synth Graph
)}
diff --git a/ui/src/helpers/commonHelpers.js b/ui/src/helpers/commonHelpers.js
index c1ee7e3..89e0ce2 100644
--- a/ui/src/helpers/commonHelpers.js
+++ b/ui/src/helpers/commonHelpers.js
@@ -75,7 +75,7 @@ export const mapGraphData = (data) => {
};
};
-export const mapGraphDataToCytoscape = (data, routeIndex = 0) => {
+export const mapGraphDataToCytoscape = (data, routeIndex = 0, usePredictedGraph = false) => {
const flattenObject = (obj) => {
return Object.keys(obj).reduce((acc, key) => {
const value = obj[key];
@@ -89,10 +89,10 @@ export const mapGraphDataToCytoscape = (data, routeIndex = 0) => {
}, {});
};
- // Extract evidenceSynthGraph and predictedSynthGraph
- const evidenceSynthGraph =
- data.synth_graph || data.evidence_synth_graph || {};
- const predictedSynthGraph = data.predictive_synth_graph || {};
+ // Extract the different graph types
+ const primarySynthGraph = data.synth_graph || {};
+ const evidenceSynthGraph = data.evidence_synth_graph || {};
+ const predictedSynthGraph = data.predicted_synth_graph || data.predictive_synth_graph || {};
// Extract route_node_labels from the selected subgraph
const routes = data.routes;
@@ -105,7 +105,20 @@ export const mapGraphDataToCytoscape = (data, routeIndex = 0) => {
const route = routes[routeIndex];
const predictedRoute = route["predicted"] || false;
- const graph = predictedRoute ? predictedSynthGraph : evidenceSynthGraph;
+ // Select the appropriate graph:
+ // 1. If predicted route, try predictedSynthGraph first, then fall back to primarySynthGraph
+ // 2. If evidence route, try evidenceSynthGraph first, then fall back to primarySynthGraph
+ let graph;
+ if (predictedRoute) {
+ graph = (predictedSynthGraph.nodes && predictedSynthGraph.nodes.length > 0)
+ ? predictedSynthGraph
+ : primarySynthGraph;
+ } else {
+ graph = (evidenceSynthGraph.nodes && evidenceSynthGraph.nodes.length > 0)
+ ? evidenceSynthGraph
+ : primarySynthGraph;
+ }
+
filteredNodes = graph.nodes || [];
filteredEdges = graph.edges || [];
@@ -123,11 +136,23 @@ export const mapGraphDataToCytoscape = (data, routeIndex = 0) => {
routeNodeLabels.has(edge.end_node)
);
} else if (routeIndex === -1) {
- filteredNodes = evidenceSynthGraph.nodes;
- filteredEdges = evidenceSynthGraph.edges;
+ // Evidence synth graph, fall back to primary if needed
+ const graph = (evidenceSynthGraph.nodes && evidenceSynthGraph.nodes.length > 0)
+ ? evidenceSynthGraph
+ : primarySynthGraph;
+ filteredNodes = graph.nodes;
+ filteredEdges = graph.edges;
} else if (routeIndex === -2) {
- filteredNodes = predictedSynthGraph.nodes;
- filteredEdges = predictedSynthGraph.edges;
+ // Predicted synth graph, fall back to primary if needed
+ const graph = (predictedSynthGraph.nodes && predictedSynthGraph.nodes.length > 0)
+ ? predictedSynthGraph
+ : primarySynthGraph;
+ filteredNodes = graph.nodes;
+ filteredEdges = graph.edges;
+ } else if (routeIndex === -3) {
+ // Use the primary synth_graph
+ filteredNodes = primarySynthGraph.nodes;
+ filteredEdges = primarySynthGraph.edges;
} else {
throw new Error("Invalid subgraph index.");
}
@@ -162,6 +187,8 @@ export const mapGraphDataToCytoscape = (data, routeIndex = 0) => {
evidence_conditions_info: flatNode.evidence_conditions_info ?? {},
predicted_conditions_info: flatNode.predicted_conditions_info ?? {},
},
+ // Add class for predicted target molecules
+ classes: flatNode.srole === "tm" && usePredictedGraph ? "predicted-tm" : "",
};
});
@@ -473,6 +500,12 @@ export const cyStyles = [
"border-width": 3,
},
},
+ {
+ selector: 'node.predicted-tm',
+ style: {
+ "border-style": "dashed",
+ },
+ },
{
selector: 'node[is_predicted="true"]',
style: {