chemical terms: alicyclic and aliph.heterocyclic ring count?

Dear support,

I just began using ChemAxon. I would like to count alicyclic and aliphatic heterocycles using ChemicalTerms & Evaluator.

For aromatic rings I found the corresponding functions "heteroaromaticRingCount()" and "carboaromaticRingCount()" but for "aliphatic" ring count I only found "aliphaticRingCount()" which returns the combined number of "carbo" and "hetero" alphatic rings .

Is there an easy way with evaluator to distinguish between alicyclic (carbon-only) and alipathic heterocyclic rings?

Thanks and best regards,

Daniel.

Hi Daniel,

stoffler wrote:

For aromatic rings I found the corresponding functions "heteroaromaticRingCount()" and "carboaromaticRingCount()" but for "aliphatic" ring count I only found "aliphaticRingCount()" which returns the combined number of "carbo" and "hetero" alphatic rings . Is there an easy way with evaluator to distinguish between alicyclic (carbon-only) and alipathic heterocyclic rings?

For counting alipathic heterocyclic rings heteroaliphaticRingCount() function can be used.

$ evaluate -e "heteroaliphaticRingCount()" "C1CNC(C1)C(C1CCCCC1)C1=CC=CC=C1"
1

No carboaliphaticRingCount() function yet, but this also can be calculated like this:

1.  Substract the heteroaliphaticRingCount from aliphaticRingCount

$ evaluate -e "aliphaticRingCount() - heteroaliphaticRingCount()" "C1CNC(C1)C(C1CCCCC1)C1=CC=CC=C1"
1

or

2.  Substract the carboaromaticRingCount from carboRingCount

$ evaluate -e "carboRingCount() - carboaromaticRingCount()" "C1CNC(C1)C(C1CCCCC1)C1=CC=CC=C1"
1

Aplogies for the late answer.

Zsolt

Hi Zsolt,

many thanks, I'll try it.

Best regards,

Daniel

Functions for carboaliphatic and heteroaliphatic ringhasbeen added  the TopologyAnalyse plugin and will appear in 5.3 elease of Marvin.