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Mcule provides a convenient, online solution for managing your compound databases and libraries as molecule collections. You can upload your own compounds and prepare custom subsets of the Mcule database. Your search results and queries are automatically stored so that you can access them any time you want. You can keep track on all your previous compound selections and get back to start the compound ordering process whenever you like. You can also refine your previous queries until you get the optimal search results. Molecule collection can be stored, deleted, modified, merged, imported, exported and shared with your colleagues. Mcule collections can be visualized in multiple ways together with associated data such as various properties, search and calculation results. Tables can be quickly sorted by these properties.
Collections are the fundamental units of the mcule system. They can serve as input for the simple searches under the "Find chemicals" tab and for complex screening workflows under the "Workflow builder" tab (e.g. Purchasable compounds collection). The results of any searches or screens are collections themselves, users can use such result collections as input for further searches and screens. Besides, users can create collections by manually selecting and adding entries to them. It is important to mention, that entries cannot be added manually to search/screen result collections to keep them consistent with the search/screen query.
Collections can contain one or more entries. Collections' entries can be compounds (tautomer and protonation state independent molecules), structures (specific tautomers and protonation states), conformers (structures with 3D coordinates) and products (compounds complemented with chemical supplier information). It is best to keep all entries of a collection at the same level to avoid mixed-level collections (e.g. containing 10 compounds and 10 structures). Mixed-level collections are currently not supported. To learn more about mcule's structure specification levels by clicking here.
Each collection has a unique URL, which can be used to refer to it and share it. The owner of the collection is the user who created it.