I am happy to announce that the structure search has been updated recently in LabCup!
We added some great new features:
–structure highlighting, which makes it much easier to see what you are looking for,
–chirality filter: filter your hits by matching the query structure’s,
–exact (structure) match: if you have too many hits, click this option! By default LabCup uses substructure search!
…and finally much improved search speed!
Also note that structure search works with the advanced search fields together, so you can make pretty complex queries now, like structure query filtered by brand, owner or location etc. If the structure filtering is active then the tab is marked with a star, so watch out:
You can reset all the search parameters using the Reset button!
Here we also need to thank the developers of the JSME structure editor (http://peter-ertl.com/jsme/) and the RDKit (http://www.rdkit.org/)!
If you have any problems please let us know!
