Other Scoring Functions¶

Scoring Functions from SCWRL3¶

promod3.scoring.SCWRL3PairwiseScore(d, Rij)¶

Pairwise score from the SCWRL3 sidechain construction algorithm [canutescu2003b].

Parameters:	d (float) – Distance between the two interacting particles Rij (float) – Summed hard-sphere radii of the interacting particles. Suggestions from the paper: carbon: 1.6 oxygen: 1.3 nitrogen: 1.3 sulfur: 1.7
Returns:	The score
Return type:	float

promod3.scoring.SCWRL3DisulfidScore(ca_pos_one, cb_pos_one, sg_pos_one ca_pos_two, cb_pos_two, sg_pos_two)¶

Implements the empirically derived disulfid score from the SCWRL3 sidechain construction algorithm [canutescu2003b].

Parameters:	ca_pos_one (ost.geoom.Vec3) – CA carbon position of first amino acid cb_pos_one (ost.geoom.Vec3) – CB carbon position of first amino acid sg_pos_one (ost.geoom.Vec3) – SG sulfur position of first amino acid ca_pos_two (ost.geoom.Vec3) – CA carbon position of second amino acid cb_pos_two (ost.geoom.Vec3) – CB carbon position of second amino acid sg_pos_two (ost.geoom.Vec3) – SG sulfur position of second amino acid
Returns:	The score
Return type:	float