Chemical Property XML templates

Hi,


is it possible to define schema with all possible


chemical terms as an XML file and then load this file into trhe schema editor? By doing so every new import of a smiles file or SD file would automatically calculate these terms?





The single adding of new terms is very cumbersome.


I tried the XML import and edit but could not get any results.





It would look like this (pseudo XML) :

Code:

<XML> <newfield>  <property>logP()</property>     <name>Marvin-logP</name>      <type>double</type> </newfield> <newfield>  <property>pka()</property>     <name>Marvin-pka</name>      <type>Double</type> </newfield> <newfield>  <property>name()</property>     <name>IUPAC-Name</name>      <type>text</type> </newfield> </XML>

That would be really *cool*. Yes.








Thank you


Tobias

We will be making it possible to define multiple chem terms fields in one go.


This will permit a mechanism such as the one you propose.





Tim

Hi Tim,


is just saw the terms.xml from evaluator. And actually this is nice feature which is already inbuilt in Reactor and activated via right click.:





Thank you


Tobias














acc(index, [pH])


acc(molAtom, [pH])


acceptorCount([molecule], [pH])


accSiteCount([molecule], [pH])


aliphaticAtom(index)


aliphaticAtom(molAtom)


aliphaticAtomCount([molecule])


aliphaticBondCount([molecule])


aliphaticRingCount([molecule])


angle(indexes)


apKa(index, [index])


apKa(molAtom, [index])


arom(index)


arom(molAtom)


aromaticAtom(index)


aromaticAtom(molAtom)


aromaticAtomCount([molecule])


aromaticBondCount([molecule])


aromaticRingCount([molecule])


array(integer, [...,integer])


array(molAtom, [...,molAtom])


asymmetricAtom(index)


asymmetricAtom(molAtom)


asymmetricAtomCount([molecule])


atno(index)


atno(molAtom)


atomCount([molecule], [value])


atomPol(molAtom, [pH])


atomPol(molAtom, [pH])


averagePol([molecule], [pH])


avgPol([molecule], [pH])


axxPol([molecule], [pH])


ayyPol([molecule], [pH])


azzPol([molecule], [pH])


balabanIndex([molecule])


bond(index, index)


bond(index, index)


bondCount([molecule])


bondType(indexes)


bpKa(index, [index])


bpKa(molAtom, [index])


canonicalResonant([molecule], [pH value])


carboaromaticRingCount([molecule])


carboRingCount([molecule])


chainAtom(index)


chainAtom(molAtom)


chainAtomCount([molecule])


chainBond(indexes)


chainBondCount([molecule])


charge(index, [type], [pH])


charge(molAtom, [type], [pH])


chiralCenter(index)


chiralCenter(molAtom)


chiralCenterCount([molecule])


composition([molecule])


conformer([maximum])


conformer([molecule])


conformer(index)


conformerCount([maximum])


conformerCount([molecule])


conformers([maximum])


conformers([molecule])


connected(indexes)


connectedGraph([molecule])


connections(index)


connections(molAtom)


count(array)


count(array)


cyclomaticNumber([molecule])


dihedral(indexes)


dissimilarity([descriptor], molecule, [molecule])


distance(indexes)


distanceDegree(index)


distanceDegree(molAtom)


don(index, [pH])


don(molAtom, [pH])


donorCount([molecule], [pH])


donSiteCount([molecule], [pH])


dotDisconnectedFormula([molecule])


doubleBondStereoisomer([maximum])


doubleBondStereoisomer([molecule])


doubleBondStereoisomer(index)


doubleBondStereoisomerCount([maximum])


doubleBondStereoisomerCount([molecule])


doubleBondStereoisomers([maximum])


doubleBondStereoisomers([molecule])


dreidingEnergy([molecule])


eccentricity(index)


eccentricity(molAtom)


energyE(index, [pH])


energyE(molAtom, [pH])


energyNu(index, [pH])


energyNu(molAtom, [pH])


exactMass([molecule])


field(propertyKey)


filter([array], condition)


filter([index...], condition)


filter([molAtom...], condition)


formalCharge(index)


formalCharge(molAtom)


formula([molecule])


fusedAliphaticRingCount([molecule])


fusedAromaticRingCount([molecule])


fusedRingCount([molecule])


hararyIndex([molecule])


hasValidConformer([molecule])


hCount(index)


hCount(molAtom)


heteroaromaticRingCount([molecule])


heteroRingCount([molecule])


hyperWienerIndex([molecule])


in(integer, array)


in(molAtom, array)


isotopeComposition([molecule])


isotopeFormula([molecule])


largestAtomRingSize(index)


largestAtomRingSize(molAtom)


largestRingSize([molecule])


leconformer([molecule])


logD([molecule], pH value)


logP([molecule], [type])


logPi(index)


logPi(molAtom)


majorMs([molecule], pH value)


map(index)


map(molAtom)


mass([molecule])


match([target], query, [query...])


match([target], query, [query...])


match([target], query, [query...])


match([target], query, [query...])


matchCount([target], query, [query...])


matchCount([target], query, [query...])


matchCount([target], query, [query...])


matchCount([target], query, [query...])


max(array, [...,array])


max(array, [...,array])


max(integer, [...,integer])


max(real, [...,real])


maxAtom([array], function, [numberOfValues])


maxAtom([index...], function, [numberOfValues])


maxAtom([molAtom...], function, [numberOfValues])


maxValue([array], function, [numberOfValues])


maxValue([index...], function, [numberOfValues])


maxValue([molAtom...], function, [numberOfValues])


min(array, [...,array])


min(array, [...,array])


min(integer, [...,integer])


min(real, [...,real])


minAtom([array], function, [numberOfValues])


minAtom([index...], function, [numberOfValues])


minAtom([molAtom...], function, [numberOfValues])


minValue([array], function, [numberOfValues])


minValue([index...], function, [numberOfValues])


minValue([molAtom...], function, [numberOfValues])


molPol([molecule], [pH])


molString([molecule])


molString(format)


ms([molecule], pH value, index)


MSASolvent([molecule], [pH])


MSAVanDerWaals([molecule], [pH])


msCount([molecule], pH value)


msDistr([molecule], pH value, index)


orderE(index, [pH])


orderE(molAtom, [pH])


orderNu(index, [pH])


orderNu(molAtom, [pH])


pair(index, index)


pair(molAtom, molAtom)


pI([molecule])


piChargeDensity(index, [pH])


piChargeDensity(molAtom, [pH])


piEnergy([molecule], [pH])


piOrbitalElectronegativity(index, [pH])


piOrbitalElectronegativity(molAtom, [pH])


pKa(index, [index], [type])


pKa(molAtom, [index], [type])


plattIndex([molecule])


pOEN(index, [pH])


pOEN(index, [pH])


pol(index, [pH])


pol(index, [pH])


polarizability(index, [pH])


polarizability(molAtom, [pH])


property(propertyKey)


PSA([molecule], [pH])


randicIndex([molecule])


refrac([molecule])


refraci(index)


refraci(index)


refractivity([molecule])


refractivityIncrements(index)


refractivityIncrements(molAtom)


resonant([molecule], index, [pH value])


resonantCount([molecule], [pH value])


resonants([molecule], [pH value])


ringAtom(index)


ringAtom(molAtom)


ringAtomCount([molecule])


ringBond(indexes)


ringBondCount([molecule])


ringCount([molecule])


ringCountOfAtom(index)


ringCountOfAtom(molAtom)


rotatableBond(indexes)


rotatableBondCount([molecule])


shortestPath(indexes)


sigmaOrbitalElectronegativity(index, [pH])


sigmaOrbitalElectronegativity(molAtom, [pH])


smallestAtomRingSize(index)


smallestAtomRingSize(molAtom)


smallestRingSize([molecule])


sOEN(index, [pH])


sOEN(index, [pH])


sortAsc(array)


sortAsc(array)


sortDesc(array)


sortDesc(array)


stereoisomer([maximum])


stereoisomer([molecule])


stereoisomer(index)


stereoisomerCount([maximum])


stereoisomerCount([molecule])


stereoisomers([maximum])


stereoisomers([molecule])


stericEffectIndex(index)


stericEffectIndex(molAtom)


stericHindrance(index)


stericHindrance(molAtom)


sum(array)


sum(array)


szegedIndex([molecule])


tautomer([molecule], index, [pH value])


tautomerCount([molecule], [pH value])


tautomers([molecule], [pH value])


tetrahedralStereoisomer([maximum])


tetrahedralStereoisomer([molecule])


tetrahedralStereoisomer(index)


tetrahedralStereoisomerCount([maximum])


tetrahedralStereoisomerCount([molecule])


tetrahedralStereoisomers([maximum])


tetrahedralStereoisomers([molecule])


totalChargeDensity(index, [pH])


totalChargeDensity(molAtom, [pH])


valence(index)


valence(molAtom)


wienerIndex([molecule])


wienerPolarity([molecule])

This editor is going to be added to IJC.





Tim