| 摘要 |
Systems and methods for two-dimensional visualization of a molecule, comprising the set of particles {p1,..., p N }, are provided. A set of N three-dimensional coordinates {x1,..., x N } is obtained, each xi in {x1,..., x N } describing a three-dimensional position for a corresponding particle pi in {p1,..., p N }. A cost function containing the error in a set of two-dimensional coordinates (c1,..., c N ), where each Ci in (c1,..., c N ) corresponds to a three-dimensional coordinate xi in {x1,..., x N }, is minimized until an exit condition is achieved. The minimization alters the values of (c1,..., c N ). A set of physical properties SM is obtained, each Si,j in SM representing a physical property shared by a pair of particles (pi, pj) in {p1,..., p N }. Coordinates (c1,..., c N ) are plotted as nodes of a two-dimensional graph after minimization. A plurality of edges for the graph is plotted. An edge in the plurality of edges connects a coordinate pair (ci, cj) in the graph that corresponds to a pair of particles (pi, pj) in {p1,..., p N }. A characteristic of the edge is determined by a physical property si,j in SM for the pair of particles (pi, pj). |
