1.1. molpher package¶
The main Python package. All features of the library are available from here.
1.1.1. Subpackages¶
1.1.2. Module contents¶
When this module is imported, some actions are automatically performed (see below).
-
molpher.
wrappers
¶ A reference to the molpher.swig_wrappers.core module. All proxy classes generated by SWIG are available under this shortcut.
-
molpher.
load_SAScore
(path)[source]¶ Loads the data file used for the computation of the syntetic feasibility scores. This is performed automatically when the
molpher
package is imported. Use it only if you want to use a data file different from the dafault one.Parameters: path ( str
) – path to theSAScore.dat
fileReturns: None