Available modules

Interactive Path Planning and Tree Builder

Interactive tool for manually and automatically exploring retrosynthesis predictions


This module allows you to build a retrosynthetic tree by combining multiple one-step retrosynthesis predictions. The interface also offers the ability to start automatic tree generation jobs using MCTS tree search algorithms combined with the same one-step retrosynthetic predictions.

The current one-step retrosynthesis model is template-based, using a neural network to predict the most relevant retrosynthetic templates for a given target molecule. (Chem. Eur. J. 2017, 23, 25, 5966-5971, J. Chem. Inf. Model. 2020, 60, 7, 3398–3407)

Forward Synthesis Predictor

Evaluate a reaction in the forward direction, considering reaction conditions and impurities


This module allows you to predict most likely outcomes of a chemical reaction using a template-free WLN model trained to predict likely bond changes. (Chem. Sci., 2019, 10, 370-377)

Reaction Condition Recommender

Predict reaction conditions for a given reaction


This module allows you to predict reagents, catalysts, solvents and temperature for a desired transformation using a neural network model. (ACS Cent. Sci., 2018, 4, 1465-1476)

The 2021.01 release adds a new version of the model which can provide quantitative condition predictions.

Reaction Impurity Prediction

Predict likely reaction impurities


This module allows you to predict likely impurities for a chemical reaction. The algorithm considers minor products, over-reaction, dimerization, solvent adducts, and subsets of reactants. It relies on the template-free forward prediction model. (Chem. Sci., 2019, 10, 370-377)

Universal Regioselectivity Prediction

Predict selectivity of regio-selective reactions


This module allows you to predict selectivity of regio-selective reactions. The QM-GNN model combines a WLN graph encoding with predicted quantum descriptors as input to a multitask neural network. (ChemRxiv 2020)

Aromatic C-H Site Selectivity Prediction

Predict reactive aromatic C-H sites


This module allows you to predict site selectivity of 123 aromatic C-H functionalization reactions with a multitask neural network that uses a WLN graph encoding. (React. Chem. Eng., 2020, 5, 896-902)

SCScore Evaluator

Analyze a chemical's perceived synthetic complexity


This module is a utility to evaluate the SCScore (a learned synthetic complexity metric) for arbitrary target chemicals. The model was trained on reactions in Reaxys in an attempt to understand the nuance of synthetic complexity, e.g., when protections and deprotections are constructive. It is designed to perceive a monotonic increase in complexity throughout a linear synthesis. (J. Chem. Inf. Model. 2018, 58, 2, 252-261)

Search for a molecule SMILES on the homepage to evaluate its SCScore.

Buyable Look-up

Check to see if a chemical is in the buyables database


This module is a utility to check if a certain compound is included in the building block database. By default, the database includes approximately 280,000 database entries from eMolecules, LabNetwork, and Sigma Aldrich with prices up to $100 per gram.

Users can also add custom building blocks to the database, which will be reflected in the Interactive Path Planner and Tree Builder modules.

Atom Mapping

Generate atom mapping for a reaction SMILES


This module provides a utility for generating atom mappings for reactions. Currently, there are two models available: a WLN atom mapper using the template-free forward prediction model, (Chem. Sci., 2019, 10, 370-377) and the RXNMapper transformer model. (ChemRxiv 2020)

Search for a reaction SMILES on the homepage to generate an atom mapping.

Drawing

Draw molecules, reactions, or templates from SMILES/SMARTS strings


This module is a utility to draw SMILES strings describing chemicals, reactions, or SMARTS strings describing templates. Note that you can also copy a SMILES string and "Paste special" in Chemdraw (highly recommended), although this does not work very well for templates.

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