Transformations in Mixture Processing:

The Mixture Idea...

Our mixture system is built around a string representation of molecules and mixtures.

The idea is that given an appropriate string-oriented language to express the components of a mixture, one can assemble mixtures lexically. We then use string-processing tools to manipulate the mixtures.

The "chemical reactions" used to build mixtures are effectively reduced to simple connections of adjacent monomers.

Since monomers typically map back to individual reagents, part of the chemistry is lost.

Reaction tools.

Transformations can be used as tools to build monomers. Much of the difficulty in building mixture databases has to do with manipulating reagents to build their corresponding monomers.

A transformation represents a compact way to represent and manipulate molecules and their relationship to the monomers in the database.

$MDEF<N(c1ccccc1)>
SM<Nc1ccccc1>
TXF<[1*]+[2*]+[NH2]*>>[1*]N(*)[2*]>
AMAP<1,2,3,4,1,3,4,2>
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