User 870ab5b546
05-03-2007 18:48:52
Marvin's pKa plugin has certain limitations of scope. For example, the basic pKa of C1 in CH2(-)-CH=O is given as 15, but the basic pKa of the same atom in CH2=CH2-O(-) is not calculated. The acidic pKa of HCCH is also not calculated. Nor is the basic pKa of an atom attached to an alkali metal like Li or Na.
The attached code tries to overcome some of these deficiencies and limitations. As the plugins develop, I imagine the workarounds here will be less necessary.
The code acquires the acidic and basic pKa of each atom in a compound. It can also be used to acquire the most acidic and most basic pKa of a compound.
If you use it, please let me know how well you find it works.
The attached code tries to overcome some of these deficiencies and limitations. As the plugins develop, I imagine the workarounds here will be less necessary.
The code acquires the acidic and basic pKa of each atom in a compound. It can also be used to acquire the most acidic and most basic pKa of a compound.
If you use it, please let me know how well you find it works.