IN NO EVENT SHALL THE REGENTS OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES LOSS OF USE, DATA, OR PROFITS OR BUSINESS INTERRUPTION)
#Sigma aldrich chem draw software
THIS SOFTWARE IS PROVIDED "AS IS" AND ANY EXPRESSED OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. 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. This module is a utility to draw SMILES strings describing chemicals, reactions, or SMARTS strings describing templates. You can access your banned reactions or chemicals and activate/deactivate/delete them from the My Banlist page.ĭraw molecules, reactions, or templates from SMILES/SMARTS strings The same can be done for chemicals if a particular intermediate should be avoided. I have a list of chemical compounds from several vendors, like sigma aldrich, for them I have the reference number, for example N5023 for s Assign Vdw Radii To. Any subsequent tree expansions you perform will exclude that reaction. A more extreme option is to ban that reaction, which will add it to a user-specific list of forbidden reactions.
It is also possible to "hide all" of the tree suggestions that use a certain reaction if you know that reaction to be improbable. 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.
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.
#Sigma aldrich chem draw manual
Generate and view possible synthesis plans, with manual step-wise evaluation