Reading PDB: Perception of Molecules from 3D Atomic Coordinates

  title={Reading PDB: Perception of Molecules from 3D Atomic Coordinates},
  author={Sascha Urbaczek and Adrian Kolodzik and Inken Groth and Stefan Heuser and Matthias Rarey},
  journal={Journal of chemical information and modeling},
  volume={53 1},
The analysis of small molecule crystal structures is a common way to gather valuable information for drug development. The necessary structural data is usually provided in specific file formats containing only element identities and three-dimensional atomic coordinates as reliable chemical information. Consequently, the automated perception of molecular structures from atomic coordinates has become a standard task in cheminformatics. The molecules generated by such methods must be both… CONTINUE READING