SMARTS parsing error

[oleg.ursu]

There appears to be an error when parsing SMARTS query strings with Indigo toolkit 1.1.11

when trying to parse '[!#1!#6]' - "not a C and not a hydrogen atom" Indigo throws out an exception:

>>>query=indigo.loadSmarts('[!#1!#6]')

IndigoException: 'SMILES loader: two element labels for one atom'

however reformatting the query to contain explicit high precedence "&"

>>>query=indigo.loadSmarts('[!#1&!#6]')

works ok, Daylight specifications for SMARTS logical operators "The default operation is & (high precedence "and"), i.e., two adjacent primitives without an intervening logical operator must both be true for the expression (or subexpression) to be true".

Oleg.

[Mikhail Rybalkin]

Hello Oleg,

Thank you for this bug report. We didn't consider adding "and" operator with "not" operations. We are adding implicit "and" operator in SMARTS like [nH1], but not in your case. We will fix it soon and I will post a message here about it.

Best regards,

Mikhail

[Mikhail Rybalkin]

We've fixed it in Indigo 1.1.12. Thank you for bug report!

Mikhail