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Data Structures | Functions
ost.mol.alg.lddt Namespace Reference

Data Structures

class  CustomCompound
 
class  lDDTScorer
 
class  SymmetrySettings
 

Functions

 cdist (p1, p2)
 
 blockwise_cdist (A, B, block_size=1000)
 
 GetDefaultSymmetrySettings ()
 

Function Documentation

◆ blockwise_cdist()

blockwise_cdist (   A,
  B,
  block_size = 1000 
)
 Memory efficient cdist implementation that performs blockwise operations

scipy cdist uses 64 bit floats (double) which can scratch at the upper
memory end for most machines when number of positions become larger.
E.g. ~4000 residues might for example have 35000 atom positions. That's
Almost 10GB to hold all pairwise distances in 64bit floats. This function
calls cdist blockwise and stores the results in a 32bit float matrix.

This function is adapted from chatgpt output

Definition at line 19 of file lddt.py.

◆ cdist()

cdist (   p1,
  p2 
)

Definition at line 12 of file lddt.py.

◆ GetDefaultSymmetrySettings()

GetDefaultSymmetrySettings ( )
Constructs and returns :class:`SymmetrySettings` object for natural amino
acids

Definition at line 103 of file lddt.py.