Open vedifredi opened 11 months ago
OK, I was confused by the hyphen/minus symbol but see things clearer now:
Is it fine to have multiple confidence for a particular rank like below
rank2_confidence-0.59.sdf
rank2_confidence-0.65.sdf
rank2_confidence-0.68.sdf
I'm a little bit confused regarding selection of the best candidate from multiple ranked ligand poses. I see for instance these result files after a DiffDock run with default settings and have a couple of questions:
rank1.sdf rank1_confidence0.34.sdf rank2_confidence0.24.sdf rank3_confidence0.22.sdf rank4_confidence0.20.sdf rank5_confidence0.17.sdf rank6_confidence0.15.sdf rank7_confidence0.07.sdf rank8_confidence-0.04.sdf rank9_confidence-0.04.sdf rank10_confidence-0.33.sdf
Strangely, I sometimes observe confidence values that monotonically increase from rank1 to rank 10 (with rank1 confidence close to 0, above example) and sometimes the opposite, monotonically decreasing (with rank1 confidence close to 1). But never (so far) a unsorted (non-monotonic) relation between confidence and rank. Isn't that possible or kind of a bug?