search

UnixJunkie / ACP4

AutoCorrelation of Pharmacophore Features
GNU General Public License v3.0
1 stars 3 forks source link

optimal superposition #9

Open UnixJunkie opened 1 week ago

UnixJunkie commented 1 week ago

given a pair of BS which are known to be high scoring, superpose one onto the other

UnixJunkie commented 1 week ago

this is not trivial; requires Kabsch or QCP; or maybe RANSAC

UnixJunkie commented 1 week ago

cf. Eguida & Rognan

UnixJunkie commented 1 week ago

either a pair of PDB files; or one PDB file Vs. several

UnixJunkie commented 1 week ago

or, just call ROCS w/ the right params... (colors only?)

UnixJunkie commented 4 days ago

the optimal assignment needs to be discussed w/ Tom

UnixJunkie commented 4 days ago

the not smart way is: brute force search in SO(3) after cancellation of the translation between the two geom. centers; then refinement of the solution; this calls for NLopt for the local refinement

UnixJunkie commented 4 days ago

we can index the query typed point cloud using a BST; then score using the MAD of distance to nearest neighbor