usecaseprefilter
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usecaseprefilter [2013/10/11 12:56] – rkiss | usecaseprefilter [2014/01/01 15:52] (current) – flack | ||
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====== PREFILTER THE MCULE DATABASE (design a screening library) ====== | ====== PREFILTER THE MCULE DATABASE (design a screening library) ====== | ||
- | 1. Go to **[[http:// | + | - Go to **[[http:// |
+ | - You can adjust the template or build **[[http:// | ||
+ | - You might run your workflow on all **[[purchasable|Purchasable compounds]]** or choose any other molecule collections as input. | ||
+ | - In the workflow you can include various filters. For example, a reasonable prefiltering workflow might include **[[basicpropertyfilter|Basic-]]** or **[[advancedpropertyfilter|Advanced Property filter]]**, **[[smartsquery|SMARTS filter]]**, **[[sampler|Sampler]]**, | ||
+ | - Optionally you can give a **" | ||
+ | - Click on **" | ||
+ | - After the search was finished, you can click on the **" | ||
- | 2. You can adjust the template or build **[[http:// | + | **[[usecases|Go back to use cases »]]** |
- | + | ||
- | 3. You might run your workflow on all **[[purchasable|Purchasable compounds]]** or choose any other molecule collections as input. | + | |
- | + | ||
- | 4. In the workflow you can include various filters. For example, a reasonable prefiltering workflow might include **[[basicpropertyfilter|Basic-]]** or **[[advancedpropertyfilter|Advanced Property filter]]**, **[[smartsquery|SMARTS filter]]**, **[[sampler|Sampler]]**, | + | |
- | + | ||
- | 5. Optionally you can give a **" | + | |
- | + | ||
- | 6. Click on **" | + | |
- | + | ||
- | 7. After the search was finished, you can click on the **" | + | |
- | + | ||
- | **__[[usecases|Go back to use cases >>]]__** | + |
usecaseprefilter.txt · Last modified: 2014/01/01 15:52 by flack