Function to get unsatisfied polar atoms
|Opened on:||Wednesday, July 7, 2021 - 17:22|
|Last modified:||Friday, July 9, 2021 - 12:54|
I would like a function that easily outputs which bondable atoms of a sidechain of a residue are unsatisfied.
The reason for this is that with this it would facilitate to make higher-quality HBond networks automatically. Sidechains in the vicinity would only have to be mutated to the inverse-polarity sidechains. This could save time and add some intelligence rather than try completely random mutations. In existing nets this could be used to terminate open atoms with specific additional HBonds to these specific open atoms. The ultimate goal would be to fully-automatic create fully satisfied HBnets. The logic behind this is probably quite complicated but it might be worthwhile to give it a shot.
Or is there such a function and I haven't found it yet?
I know that a function is upcoming to output BUN-atoms in filter.GetData() which would also be great. But in addition I would like this function which would be helpful and sort of more general because it would indicate ALL open atoms of a sidechain and not just buried ones.
Of course such a function would be implementable with a "look-up-table" which for every AA stores the bondable atom indices and check with getHBonds() which are satisfied already but so far I have not taken the effort to try this.
Thanks in advance, iwdn