Descriptors

User dd15e45c61

20-08-2013 19:40:21

Can someone tell me how to calculate following molecular descriptors:


 


number of acyclic monovalent nodes, acyclic  (cyclic) divalent nodes, acyclic (cyclic) trivalent nodes,  acyclic (cyclic) tetravalent nodes, atoms shared by fused rings, bonds shared by fused rings, acyclic (cyclic) nitrogen, acyclic (cyclic) oxigen.


Thanks


 

ChemAxon 5fc3e8d7d0

21-08-2013 20:29:55

Dear Jelica,

You can use the following Chemical Terms functions.


//number of acyclic monovalent nodes
evaluate -e "count(filter('valence() == 1'))" test.smiles

//number of acyclic divalent nodes
evaluate -e "count(filter('valence() == 2 && chainAtom()'))" test.smiles

//number of cyclic divalent nodes
evaluate -e "count(filter('valence() == 2 && ringAtom()'))" test.smiles

//number of atoms shared by fused rings
evaluate -e "count(filter('ringCountOfAtom() > 1'))" test.smiles

//number of bonds shared by fused rings
evaluate -e "sum(ringCountOfAtom(filter('ringAtom()'))) - ringBondCount()" test.smiles

//number of acyclic nitrogen
evaluate -e "filter('atno() == 7 && chainAtom()')" test.smiles

//number of cyclic nitrogen
evaluate -e "filter('atno() == 7 && ringAtom()')" test.smiles

See more details:
http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html




Best regards,
Laszlo