bblean.smiles#

SMILES manipulation

Functions

`load_smiles`	Simple utility to load smiles from a `*.smi` file
`calc_num_smiles`	Get the total number of smiles in a sequene of paths
`iter_smiles_from_paths`	Iterate over smiles in a sequence of smiles paths

bblean.smiles.load_smiles(smiles_paths, max_num=-1)[source]#

Simple utility to load smiles from a *.smi file

bblean.smiles.calc_num_smiles(smiles_paths)[source]#

Get the total number of smiles in a sequene of paths

bblean.smiles.iter_smiles_from_paths(smiles_paths)[source]#

Iterate over smiles in a sequence of smiles paths