Open shaoqx opened 1 year ago
Atom names are used in many places in EnzyHTP as the key to some value. We decided to use the one in chemical.residue as the standard one for EnzyHTP and convert any that does not conform. See the idea in https://github.com/ChemBioHTP/EnzyHTP/blob/627bde52666d995680f5fd9f4580fc1e1e4179cf/enzy_htp/chemical/metal.py#L155
Here is an example of PyMol atom names for TRP comparing to native ones (sorted by A-Z) Left: PyMol Right: PDB/Amber
Test tleap behavior on it
Another thing I noticed is the atom names of the new residue generated by PyMol are not the classical PDB style naming. I compared and found it is mainly the hydrogen namings are different. Fixing this is a good lv. 3 task! I suggest we can choose from the 2 plans below: