Represent all combinatorial chemistry used at Pharmacopeia
Concise representation
Store tags with structures
Decode structures given a set of tags
Enumeration based on solid support

Solution

Xview based Libgrins
Simple language for structures and tags

{smi1.smi2.smi3}.{smi4.smi5}
{tag1.tag2.tag3}.{tag4.tag5}

Enumeration and Decode in Perl and C

Future Needs

Relative stereochemistry
Make labeling easier in Grins
Allow for long lists within a Depict widget frame
PC/Mac solution

Thank you

Dave Weininger
Craig James
Jeremy Yang
Jack Delany
Forrest Schull