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1clickscaffoldhop [2013/10/11 08:40] – rkiss1clickscaffoldhop [2013/12/02 23:33] – formatting sanmark
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 == Workflow: == == Workflow: ==
  
-1. [[mculepropertyfilter|mcule property filter]] +  - [[basicpropertyfilter|Basic property filter]] 
- +      * Components   Max: 1 
-  * Components   Max: 1 +      * Heavy atoms   Min: 10 
- +      * RO5 violations   Max: 0 
-  * Heavy atoms   Min: 10 +      * Mass   Min: 200 
- +      * Rotatable bonds   Max: 8 
-  * RO5 violations   Max: 0 +      * Rings   Min: 1 
- +      * N/O atoms   Min: 1 
-  * Mass   Min: 200 +  - [[reos|REOS]] 
- +  - [[sampler|Sampler]] 
-  * Rotatable bonds   Max: 8 +      * Output: 500,000 compounds (randomized) 
- +  - [[diversitysel|Diversity selection]] 
-  * Rings   Min: 1 +      * Similarity threshold: 1.0 
- +      * Max number of most diverse molecules: 10,000
-  * N/O atoms   Min: 1 +
- +
-2. [[reos|REOS]] +
- +
-3. [[sampler|Sampler]] +
- +
-  * Output: 500,000 compounds (randomized) +
- +
-4. [[diversitysel|Diversity selection]] +
- +
-  * Similarity threshold: 1.0 +
- +
-  * Max number of most diverse molecules: 10,000+