Functions — github.com/EBjerrum/SMILES-enumeration

CodeHub MCPcopy Create free account

hub / github.com/EBjerrum/SMILES-enumeration / functions

Functions13 in github.com/EBjerrum/SMILES-enumeration

⨍ Functions 13 ◇ Types & classes 3

↓ 4 callersMethodtransform

Perform an enumeration (randomization) and vectorization of a Numpy array of smiles strings #Arguments smiles: Numpy array or Pand

SmilesEnumerator.py:174

↓ 3 callersMethodreverse_transform

Performs a conversion of a vectorized SMILES to a smiles strings charset must be the same as used for vectorization. #Arguments

SmilesEnumerator.py:197

↓ 2 callersMethodnext

For python 2.x. # Returns The next batch.

SmilesEnumerator.py:97

↓ 2 callersMethodrandomize_smiles

Perform a randomization of a SMILES string must be RDKit sanitizable

SmilesEnumerator.py:165

↓ 1 callersMethod__init__

(self, n, batch_size, shuffle, seed)

SmilesEnumerator.py:16

↓ 1 callersMethod_flow_index

(self, n, batch_size=32, shuffle=False, seed=None)

SmilesEnumerator.py:30

↓ 1 callersMethodfit

Performs extraction of the charset and length of a SMILES datasets and sets self.pad and self.charset #Arguments smiles:

SmilesEnumerator.py:153

↓ 1 callersMethodreset

SmilesEnumerator.py:27

(self, x, y, smiles_data_generator, batch_size=32, shuffle=False, seed=None,

SmilesEnumerator.py:77

(self, charset = '@C)(=cOn1S2/H[N]\\', pad=120, leftpad=True, isomericSmiles=True, enum=True, canonical=False)

SmilesEnumerator.py:133

SmilesEnumerator.py:52

(self, *args, **kwargs)

SmilesEnumerator.py:57

SmilesEnumerator.py:143