The Chemical Terms Evaluator is designed to evaluate mathematical expressions on molecules using built-in chemical and general purpose functions, the follows chemical terms can be evaluated by program.
1. Molecular weight
2. Atom count
3. Bond count
4. Rotatable bond count
5. Ring count
6. Strongest acidic pKa
7. Strongest basic pKa
8. logP
9. Polar surface area
10. H bond acceptor count
11. H bond donor count
12. Most stable tautomer
13. Tautomers
14. IUPAC name
15. SMILES
16. Lipinski rule of 5
17. Rule of 3
posted on 2010-05-14 20:08
周锐 阅读(202)
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Chemistry