navicatGA.wrappers_smiles¶

Attributes¶

`lg`
`logger`

Functions¶

`check_smiles_chars`(chromosome)	Checks if a chromosome corresponds to a proper SMILES.
`chromosome_to_smiles`()	Wrapper function for simplicity.
`mol_structure2cm`(mol)
`mol_structure2depictions`(mol_structure[, root_name])	Generate 2D and 3D depictions from an rdkit.mol object with 3D coordinates.
`sc2cm`(chromosome[, order])
`sc2depictions`(chromosome[, root_name, lot])	Generate 2D and 3D depictions from a chromosome.
`sc2ilogp`(chromosome)
`sc2logp`(chromosome)
`sc2mol_structure`(chromosome[, lot])	Generates a rdkit.mol object with 3D coordinates from a list of selfies characters.
`sc2mv`(chromosome)
`sc2mw`(chromosome)
`sc2mwilogp`(chromosome)
`sc2nmw`(chromosome)
`sc2smiles`(chromosome)	Generate a SMILES string from a list of SMILES characters. To be customized.
`smiles2logp`(smiles)
`smiles2mol_structure`(smiles[, lot])	Generates a rdkit.mol object with 3D coordinates from a SMILES.
`smiles2xyz`(smiles[, outname, lot])

Module Contents¶

navicatGA.wrappers_smiles.check_smiles_chars(chromosome)¶: Checks if a chromosome corresponds to a proper SMILES.

navicatGA.wrappers_smiles.chromosome_to_smiles()¶: Wrapper function for simplicity.

navicatGA.wrappers_smiles.mol_structure2cm(mol)¶

navicatGA.wrappers_smiles.mol_structure2depictions(mol_structure, root_name='output')¶: Generate 2D and 3D depictions from an rdkit.mol object with 3D coordinates.

navicatGA.wrappers_smiles.sc2cm(chromosome, order='C')¶

navicatGA.wrappers_smiles.sc2depictions(chromosome, root_name='output', lot=0)¶: Generate 2D and 3D depictions from a chromosome.

navicatGA.wrappers_smiles.sc2ilogp(chromosome)¶

navicatGA.wrappers_smiles.sc2logp(chromosome)¶

navicatGA.wrappers_smiles.sc2mol_structure(chromosome, lot=0)¶: Generates a rdkit.mol object with 3D coordinates from a list of selfies characters.

navicatGA.wrappers_smiles.sc2mv(chromosome)¶

navicatGA.wrappers_smiles.sc2mw(chromosome)¶

navicatGA.wrappers_smiles.sc2mwilogp(chromosome)¶

navicatGA.wrappers_smiles.sc2nmw(chromosome)¶

navicatGA.wrappers_smiles.sc2smiles(chromosome)¶: Generate a SMILES string from a list of SMILES characters. To be customized.

navicatGA.wrappers_smiles.smiles2logp(smiles)¶

navicatGA.wrappers_smiles.smiles2mol_structure(smiles, lot=0)¶: Generates a rdkit.mol object with 3D coordinates from a SMILES.

navicatGA.wrappers_smiles.smiles2xyz(smiles, outname='output', lot=0)¶

navicatGA.wrappers_smiles.lg¶

navicatGA.wrappers_smiles.logger¶