Interactively explore reaction pathways by chaining together one-step retrosynthesis predictions
This module allows you to build your own reaction pathways by chaining together one-step retrosynthesis predictions. The growing reaction pathways are stored in a graph structure, that you can interact with by expanding terminal nodes with new one-step predictions or prune the tree by removing undesirable results. The predictions use the same model as the above one-step retrosynthesis module, supporting the same settings available there. This module is designed to be used by an expert chemist who would prefer to evaluate favorable reaction steps manually and guide synthesis in their own desired direction.
Generate and view possible synthesis plans, with manual step-wise evaluation
This module allows you to run a time-limited tree expansion that will recursively apply retrosynthetic transforms in a parallelized best-first tree search until it reaches either (a) a buyable chemical, or (b) the maximum depth. Once the expansion time has elapsed and (ideally) candidate pathways are found and displayed, you can interact with those suggestions by hovering over the reaction nodes to evaluate the reaction using the Synthesis Predictor tool or to see the transform rules upon which the suggestion is based. It is also possible to "hide all" of the tree suggestions that use a certain reaction if you know that reaction to be improbable. A more extreme option is to ban that reaction, which will add it to a user-specific list of forbidden reactions. Any subsequent tree expansions you perform will exclude that reaction. The same can be done for chemicals if a particular intermediate should be avoided. You can access your banned reactions or chemicals and activate/deactivate/delete them from the My Banlist page.
Evaluate a reaction in the forward direction, considering reaction condtions and impurities
Predict reactive aromatic C-H sites
This module allows you to predict the selectivity of 123 aromatic C-H functionalization reactions
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.
Check to see if a chemical is in the buyables database
This module is a utility to check if a certain compound is contained in our very-imperfect database of buyable compounds. Currently, we have approximately 175,000 chemicals (not all unique) from eMolecules, Sigma Aldrich with prices up to $100 per gram.
Use WLN or heuristics to map a reaction SMILES.
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.