predictions_with_good_interpae.csv

[DimaMolod]

Table layout

Currently the table has these headings

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jobs	iptm_ptm	iptm	pDockQ/mpDockQ	average_interface_pae	average_interface_plddt	binding_energy	interface	Num_intf_residues	Polar	Hydrophobhic	Charged	contact_pairs	sc	hb	sb	int_solv_en	int_area	pi_score	pdb	pvalue

While the last values derived from ccp4 programs are always empty:

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interface	Num_intf_residues	Polar	Hydrophobhic	Charged	contact_pairs	sc	hb	sb	int_solv_en	int_area	pi_score	pdb	pvalue

We must fix this and (partially) remove ccp4 values that are not informative (polar,hydrophobic,charged,etc?).
We may also consider removing pDockQ/mpDocQ.

PyRosetta

The typical binding energies from pyRosetta are huge negative numbers expressed in Rosetta arbitrary units. These units correlate with Gibbs free energy, but to convert these numbers to more standard energy units like J/mol or kcal/mol, one must calibrate these numbers using, e.g., experimental data.
As it might be too complicated and beyond the scope of AP, we can calibrate using some complexes with very well-known strong affinity (e.g. this https://www.rcsb.org/structure/1STP). Then, we can calibrate the rosetta units to the range [0,1].