Name to Structure Format Options¶
| Codename | Default value | Explanation |
|---|---|---|
| ocrCorrection | off | enable the conversion of names containing typical OCR (optical character recognition) errors. Example: convert the defective name "3-rnethyl-l-methoxynaphthalene" to SMILES molconvert 'smiles:T*' -s '3-rnethyl-l-methoxynaphthalene' -f name:ocrCorrection |
| systematic | on | enable the conversion of systematic names |
| common | on | enable the conversion of common names (such as aspirin ) |
| elements | on | enable the conversion of the name of chemical elements, for instance carbon, sodium, .... Even though "carbon" is not converted, "methane" still is, since it is a molecule name for CH4, not an element. |
| ions | on | enable the conversion of atomic ion syntax, for instance "Ca2+" |
| groups | on | enable the conversion of groups and fragments, such as "oxo" or "methyl" |
| cas | on | enable the conversion of CAS registry numbers® (uses a webservice, read the notice about CAS Registry Numbers®) |
| casNames | on | enable the conversion of CAS names |
| nameField=FIELD | the molecule title | set the field/property that will store the original name |
| dict=PATH | OS-dependent default location | specify the location of the custom dictionary. Example: name:dict=C:\Users\Me\MyDictionary.smi. |
| webservice=URL | none | enable the usage of a custom webservice at the given URL |
Some of these options are mainly useful when configuring which names Document to Structure recognizes.
Each option can be preceded by a minus sign - (for instance -systematic) to disable it.
Both forms ocrCorrection and +ocrCorrection are accepted to enable an option.