Utils¶

mdfptools.utils.get_data_filename(relative_path)[source]¶

Get the full path to one of the reference files in testsystems. In the source distribution, these files are in mdfptools/data/, but on installation, they’re moved to somewhere in the user’s python site-packages directory.

Parameters: name (str) – Name of the file to load (with respect to the repex folder).
Returns: fn – filename
Return type: str

mdfptools.utils.canonical_smiles_from_smiles(smiles, sanitize=True)[source]¶

Apply canonicalisation with rdkit

Parameters

smiles (str) –
sanitize (bool) – Wether to apply rdkit sanitisation, default yes.

Returns

canonical_smiles – Returns None if canonicalisation fails

Return type

str

mdfptools.utils.hashing(smiles)[source]¶

Converts a string to hexdecimal representation (length 32). Specifically, it is used in mdfptools to convert canonical smiles to hex so it can be used as filename when store to disk.

Parameters: smiles (str) –
Returns: hex_str – Hexdecimal representation
Return type: str

mdfptools.utils.screen_organic(smiles)[source]¶

Heuristic to determine if a input SMILES string is considered as only organic matter.

Parameters: smiles (str) –
Returns: is_organic
Return type: bool