Insert multiple columns with predefined fields.

User 677b9c22ff

15-11-2006 18:03:54


cxcalc has the following properties (attached), how can I add them at once within the database by adding multiple columns? (Even if this will take a certain amount of time?)



CXCALC Available calculations:

atomcount, composition, dotdisconnectedformula, elemanal, exactmass,

formula, icomposition, iformula, mass


atompol, averagepol, avgpol, axxpol, ayypol, azzpol, charge, ioncharge,

molpol, oen, orbitalelectronegativity, pol, polarizability, tpol,



conformers, hasvalidconformer, leconformer, moldyn


aliphaticatom, aliphaticatomcount, aliphaticbondcount,

aliphaticringcount, angle, aromaticatom, aromaticatomcount,

aromaticbondcount, aromaticringcount, asymmetricatom,

asymmetricatomcount, balabanindex, bondcount, bondtype,

carboaromaticringcount, carboringcount, chainatom, chainatomcount,

chainbond, chainbondcount, chiralcenter, chiralcentercount, connected,

connectedgraph, cyclomaticnumber, dihedral, distance, distancedegree,

dreidingenergy, eccentricity, fusedaliphaticringcount,

fusedaromaticringcount, fusedringcount, hararyindex,

heteroaromaticringcount, heteroringcount, hindrance, hyperwienerindex,

largestatomringsize, largestringsize, msa, plattindex, psa,

randicindex, ringatom, ringatomcount, ringbond, ringbondcount,

ringcount, ringcountofatom, rotatablebond, rotatablebondcount,

shortestpath, smallestatomringsize, smallestringsize,

stericeffectindex, szegedindex, topanal, wienerindex, wienerpolarity


canonicalresonant, canonicaltautomer, doublebondstereoisomers,

resonantcount, resonants, stereoisomers, tautomercount, tautomers,



logd, logp


majorms, msdistr, pi, pka


acc, acceptor, acceptorcount, accsitecount, don, donor, donorcount,

donsitecount, energy, hbda, huckel, msacc, msdon, order,

pichargedensity, pienergy, refractivity, totalchargedensity

ChemAxon fa971619eb

15-11-2006 19:46:32

Just add a chemical terms field and enter the appropriate chemical terms expresion.

Full details of chemical terms expression can be found here

You also need to specify the correct field type for the result e.g if the result of the calcuation is an integer (e.g atomCount() ) then chose and integer field, if it is a decimal number (e.g logP() ) then choose decimal number.

Here are a few examples:





logD('7.4') <---- logD at ph7.4

and they can be combined into more complex expressions

logP() < 5 <----- a boolean result, true if logP is less than 5


(mass() <= 500) &&

(logP() <= 5) &&

(donorCount() <= 5) &&

(acceptorCount() <= 10) <--- Lipinski rule of 5 (again a boolean)

The power of chem terms expressions is truly enormous.

One important thing to note about current chem terms fields is that the chem terms expression must return a simple result type (integer, decimal, boolean text). Some expressions return more complex result types (arrays of results, structures etc.) and these are not currently supported by IJC.

Specific questions about the calcualtions are probably best asked in the Strucure based prediction forum: