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Table of Contents
Free package
After registration, all mcule users get immediate access to the Free package. All features of the Free package are included in the other packages. Here is a list of features and tools that are available in the Free package:
Tools
- Exact search (link mindegyikhez) - Bulk exact search - Similarity search - Substructure search - Property filter - Docking (Vina) - Diversity selection - SMARTS query filter - Sampler
Features
- Purchasable compounds collection (> 4M compounds, carefully curated, up-to-date) - Compound ordering and delivery (fast quote, single package, large collections, reformatting) - Collection management (link) (create, add, remove, export molecules) - NCI (National Cancer Institute) screening collection (link) (coming soon!) - ChEMBL collection (link) (reference molecules with activity data) (coming soon!)
Limitations
- Max nb of collections: 100 - Max nb of molecules in one collection: 10,000 - Max nb of parallel running searches/screens: 5 - SMARTS query filter: max 5 queries per filter - SMARTS query filter: max 1 filter per workflow - Docking (Vina): max 500 input molecules per month - Docking (Vina): max 1 filter per workflow - Diversity selection: max 10,000 input molecules per month