search

andrewsb8 / DROP

Dihedral Rotation Of Proteins
GNU General Public License v3.0
1 stars 0 forks source link

Identify dihedrals from atom information instead of bond information and calculate number of expected dihedrals #15

Open andrewsb8 opened 4 months ago

andrewsb8 commented 4 months ago

Current identifyDihedrals uses the CONECT records to find dihedrals. It would be good to do this from ATOM information alone, since atom types and residues are readily available information from pdb input. This way a user would not have to produce CONECT records to use some of the tools in DROP and an error could be produced in times when CONECT records are needed but not provided.

The only thing the CONECT records are useful for is potential identifying disconnected structures and calculating sterics or atomic overlaps.

Then, need a way to verify the correct number of dihedrals are found within the structure based on amino acid composition.

andrewsb8 commented 4 months ago

This would mean only throwing "no conect" error when using a function which requires those records (i.e. sterics)