automol.inchi_key

Functions operating on InChI and AMChI keys.

automol.inchi_key.first_hash(chk)

Get the first hash block, indicating connectivity.

Parameters:

chk (str) – An InChI or AMChI key

Return type:

str

Returns:

The first hash block

automol.inchi_key.protonation_indicator(chk)

Parse final character of ChIKey for the protonation indicator.

Parameters:

chk (str) – A ChI key

Return type:

str

Returns:

Final ChIKey protonation indicator character

automol.inchi_key.second_hash(chk)

Parse ChIKey for the second hash block, indicating stereochemistry.

Parameters:

chk (str) – A ChI key

Return type:

str

Returns:

The second hash block

automol.inchi_key.second_hash_with_extension(chk)

Parse ChIKey second-hash block for version and protonation indicators.

Parameters:

chk (str) – A ChI key

Return type:

str

Returns:

Version and protonation indicators from second-hash block

automol.inchi_key.version_indicator(chk)

Parse ChIKey second-hash block for the ChIKey version indicator.

Parameters:

chk (str) – A ChI key

Return type:

str

Returns:

ChIKey version indicator