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Collection management

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.

Creating collections

Exporting collections

Purchasing collections

Collection limits

collmanagement.1381350708.txt.gz · Last modified: 2013/10/09 22:31 by rkiss