Conversion of the Cambridge structural database to functional 3D daylight thor and MACCS-3D compatible databases

Abstract

Conversion of the Cambridge Structural Database to compatible 3D Daylight Thor and maccs-3d databases has been accomplished with approximately 75% of the entries with fractional coordinates being successfully converted. This was achieved by novel use of the Daylight Chemical Information Systems, Inc. software package in order to integrate both the chemical and the crystallographic connectivities into a unique smiles representation complete with full hydrogen specification. Fractional crystallographic coordinates were converted to Daylight tdt (Thor datatree) files utilizing a modified version of InterCon (QCPE 598). The unique smiles, coupled with both 2D and 3D cartesian coordinates, as well as information from the corresponding bibliographic file, formed the basis of the Thor database. The unique smiles (with coordinates) is easily converted into either a maccs-ii or maccs-3d suitable molfile.