| Trees | Indices | Help |
|
|---|
|
|
object --+
|
PIPERDistanceConstraintPair
Object used to store the pairs of residues and the allowable distaances between them that make up a piper distance constraint.
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
|||
|
Inherited from |
|||
|
|||
|
|||
Initialize with:
rec_asl {string} REQUIRED ASL espression corresponding to eactly
one residue on the receptor
lig_asl {string} REQUIRED ASL espression corresponding to eactly
one residue on the ligand
dmin {float} minimum allowed distance between any two atoms on the
residues defined by rec_asl and lig_asl
dmax {float} maximum allowed distance between any two atoms on the
residues defined by rec_asl and lig_asl
|
str(x)
|
This must be called to set link the asl expresion given in the
initializer to a set of structures
rec_st { schrodinger.Structure} receptor structure
lig_st { schrodinger.Structure} receptor structure
If the ASL expression provided in the initializer does not correspond
to exactly one residue in rec_st and lig_st respectively than
a RuntimeError is raised
|
Return the dictionary that will be used to create the piper-backend-formatted json file. This format is different than the json format used to pass constraint objects to the schrodinger-wrapper for Prime as that json file must include distance and energy-based constraints. |
| Trees | Indices | Help |
|
|---|
| Generated by Epydoc 3.0.1 on Wed Aug 3 07:59:29 2016 | http://epydoc.sourceforge.net |