Skip Navigation
NIH | National Cancer Institute | NCI Wiki   New Account Help Tips
Page tree

Versions Compared

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.
Comment: Added zip compressed versions of the smiles data

...

Converted using Babel  4.2 MB compressed using standard Unix compress, uncompresses to ca. 15 MB. (zip compressed) The program Babel v. 1.6 was used to convert 3D coordinates, which had been generated by the program Corina v. 1.7 from the connection tables. (Babel needs 3D coordinates when reading SD files.) The resulting Babel output was modified by simple string substitution to solve the problem of nitro groups lacking formal charges, which leads many SMILES readers to create an -N-O-H group. Thus, N(=O)O was replaced by [N+](=O)[O-], and N(=O)(O) was replaced by [N+](=O)([O-]).

Converted using CACTVS 4.4 MB compressed using standard Unix compress, uncompresses to ca. 15 MB. (zip compressed ) The program CACTVS v. 3.2 was used to convert the connection tables to SMILES strings. Thanks to Wolf-Dietrich Ihlenfeldt for providing us with the conversion scripts handling the formal charge problem and other 'unusual stuff' in the NCI database.

...