smiles-scripts

  1. smiles-scripts
    1. Description
    2. Installation
    3. License
    4. Citing

Description

smiles-scripts is an open-source collection of command line scripts for handling of SMILES strings.

Installation

Currently smiles-scripts package is distributed via source code only. To prepare the package for usage one has to follow these steps:

  • Get the source:

  • Build and test:

      make

  • Install:

      make install

This command will place executables and libraries in standard locations under /usr where they should be automatically located by the most of Unix-like operating systems.

License

smiles-scripts is licensed under GPL2 free software license.

Citing

If you use smiles-scripts in your research, please cite the following papers:

  • Merkys, A., Vaitkus, A., Grybauskas, A., Konovalovas, A., Quirós, M. & Gražulis, S. (2023). Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. Journal of Cheminformatics, 15(25). doi: 10.1186/s13321-023-00692-1

  • Quirós, M., Gražulis, S., Girdzijauskaitė, S., Merkys, A. & Vaitkus, A. (2018) "Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database". Journal of Cheminformatics, 10:23 (BibTeX, plain text)