Interactive Path Planning

Enable option to allow queries to be sent to PubChem name resolver?

Allow queries to be sent to PubChem name resolver?

Highlight changed atom?

Number of results to automatically add to graph:

Template set:

Relevance model version:

Precursor scoring:

Max. Num. templates:

Max. cum. prob.:

Min. plausibility:

Apply regio-selectivity checking?

Expansion time (seconds):

Max chemical price ($/g):

Max expansion depth:

Max branching:

Chemical property logic:

Max atoms:

C ≤

N ≤

O ≤

H ≤

Chemical popularity logic:

Minimum occurrences:

As reactant ≥

As product ≥

Return ASAP?

Redirect to entire graph visualization?

Show similar precursors in one cluster?

Show alternating color for different reaction clusters?

Allow to remove precursors?

Feature:

Method:

Fingerprint:

Length:

Radius:

Edge spring constant: %% networkOptions.physics.barnesHut.springConstant %%

Chemical node size: %% networkOptions.nodes.size %%

Reaction node size: %% networkOptions.nodes.font.size %%

Node effective mass: %% networkOptions.nodes.mass %%

Hierarchical layout?

Hierarchical direction:

Hierarchical level separation: %% networkOptions.layout.hierarchical.levelSeparation %%

Rank	#%% res.rank %%
Score	%% num2str(res.score, 3) %%
# Examples	%% num2str(res.num_examples)%%
Template score	%% num2str(res.template_score, 3) %%
Plausibility	%% num2str(res.plausibility, 3) %%
Reaction cluster	%% num2str(res.group_id+1) %%

Rank	#%% res.rank %%
Score	%% num2str(res.score, 3) %%
# Examples	%% num2str(res.num_examples)%%
Template score	%% num2str(res.template_score, 3) %%
Plausibility	%% num2str(res.plausibility, 3) %%
Reaction cluster	%% num2str(res.group_id+1) %%

Rank	#%% res.rank %%
Score	%% num2str(res.score, 3) %%
# Examples	%% num2str(res.num_examples) %%
Template score	%% num2str(res.template_score, 3) %%
Plausibility	%% num2str(res.plausibility, 3) %%
Reaction cluster	%% num2str(res.group_id+1) %%

Rank	#%% res.rank %%
Score	%% num2str(res.score, 3) %%
# Examples	%% num2str(res.num_examples) %%
Template score	%% num2str(res.template_score, 3) %%
Plausibility	%% num2str(res.plausibility, 3) %%
Reaction cluster	%% num2str(res.group_id+1) %%

Interactive Path Planning

Reaction Cluster %% num2str(res[0].group_id+1) %%

Currently selected:

Precursors

Click button below to expand this node and predict precursors for this target.

Regio-selective Products

Interactive Path Planning

Load Network JSON

Download Network JSON

View Cluster

Edit Cluster

Reaction Cluster %% num2str(res[0].group_id+1) %%

New Reaction Cluster

Add Precursor

Settings

Global settings

MCTS Tree Builder Settings:

IPP Clustering Settings:

Graph Visualization Settings:

Quick Settings

Currently selected:

Precursors

Click button below to expand this node and predict precursors for this target.

Regio-selective Products