Jan 18 2018
To calculate chemical properties for compounds within a chemical table:
Actions Button Helps with Selections
If you click on the drop down button labeled Actions you will see 3 selection options:
You can calculate the Number of Atoms using:
Nof SP3 example:
The ToxScore gives a prediction for how reactive or toxic a chemical is.
How the ToxScore is CalculatedAround 1000 SMARTS strings associated with toxicity/reactivity were collected from various sources. They were assigned demerit score based on their perceived toxicity and frequency of appearance in approved drugs. The toxscore of any compound was calculated by summing up all the matching SMARTS strings. A toxscore >= 1. indicates likely toxicity based on substructure match.
How to Calculate ToxScore
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